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xtb_parameters.F
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1 !--------------------------------------------------------------------------------------------------!
2 ! CP2K: A general program to perform molecular dynamics simulations !
3 ! Copyright 2000-2024 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 ! **************************************************************************************************
12 MODULE 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_linked_list_input, ONLY: cp_sll_val_next,&
22  cp_sll_val_type
23  USE cp_parser_methods, ONLY: parser_get_next_line,&
24  parser_get_object
25  USE cp_parser_types, ONLY: cp_parser_type,&
26  parser_create,&
27  parser_release
28  USE input_section_types, ONLY: section_vals_get,&
29  section_vals_get_subs_vals,&
30  section_vals_list_get,&
31  section_vals_type
32  USE input_val_types, ONLY: val_get,&
33  val_type
34  USE kinds, ONLY: default_string_length,&
35  dp
36  USE message_passing, ONLY: mp_para_env_type
37  USE periodic_table, ONLY: get_ptable_info,&
38  ptable
39  USE physcon, ONLY: bohr,&
40  evolt
41  USE string_utilities, ONLY: remove_word,&
42  uppercase
43  USE xtb_types, ONLY: xtb_atom_type
44 #include "./base/base_uses.f90"
45 
46  IMPLICIT NONE
47 
48  PRIVATE
49 
50  INTEGER, PARAMETER, PRIVATE :: nelem = 106
51  ! H He
52  ! Li Be B C N O F Ne
53  ! Na Mg Al Si P S Cl Ar
54  ! K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
55  ! Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe
56  ! Cs Ba La Ce-Lu Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
57  ! Fr Ra Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr Rf Ha 106
58 
59 !&<
60  ! Element Valence
61  INTEGER, DIMENSION(0:nelem), &
62  PARAMETER, PRIVATE :: zval = (/-1, & ! 0
63  1, 2, & ! 2
64  1, 2, 3, 4, 5, 6, 7, 8, & ! 10
65  1, 2, 3, 4, 5, 6, 7, 8, & ! 18
66  1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 2, 3, 4, 5, 6, 7, 8, & ! 36
67  1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 2, 3, 4, 5, 6, 7, 8, & ! 54
68  1, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, &
69  4, 5, 6, 7, 8, 9, 10, 11, 2, 3, 4, 5, 6, 7, 8, & ! 86
70  -1, -1, -1, 4, -1, 6, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1/)
71 !&>
72 
73 !&<
74  ! Element Pauling Electronegativity
75  REAL(KIND=dp), DIMENSION(0:nelem), &
76  PARAMETER, PRIVATE :: eneg = (/0.00_dp, & ! 0
77  2.20_dp, 3.00_dp, & ! 2
78  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
79  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
80  0.82_dp, 1.00_dp, 1.36_dp, 1.54_dp, 1.63_dp, 1.66_dp, 1.55_dp, 1.83_dp, &
81  1.88_dp, 1.91_dp, 1.90_dp, 1.65_dp, 1.81_dp, 2.01_dp, 2.18_dp, 2.55_dp, 2.96_dp, 3.00_dp, & ! 36
82  0.82_dp, 0.95_dp, 1.22_dp, 1.33_dp, 1.60_dp, 2.16_dp, 1.90_dp, 2.20_dp, &
83  2.28_dp, 2.20_dp, 1.93_dp, 1.69_dp, 1.78_dp, 1.96_dp, 2.05_dp, 2.10_dp, 2.66_dp, 2.60_dp, & ! 54
84  0.79_dp, 0.89_dp, 1.10_dp, &
85  1.12_dp, 1.13_dp, 1.14_dp, 1.15_dp, 1.17_dp, 1.18_dp, 1.20_dp, 1.21_dp, &
86  1.22_dp, 1.23_dp, 1.24_dp, 1.25_dp, 1.26_dp, 1.27_dp, & ! Lanthanides
87  1.30_dp, 1.50_dp, 2.36_dp, 1.90_dp, 2.20_dp, 2.20_dp, 2.28_dp, 2.54_dp, &
88  2.00_dp, 2.04_dp, 2.33_dp, 2.02_dp, 2.00_dp, 2.20_dp, 2.20_dp, & ! 86
89  0.70_dp, 0.89_dp, 1.10_dp, &
90  1.30_dp, 1.50_dp, 1.38_dp, 1.36_dp, 1.28_dp, 1.30_dp, 1.30_dp, 1.30_dp, &
91  1.30_dp, 1.30_dp, 1.30_dp, 1.30_dp, 1.30_dp, 1.50_dp, & ! Actinides
92  1.50_dp, 1.50_dp, 1.50_dp/)
93 !&>
94 
95 !&<
96  ! Shell occupation
97  INTEGER, DIMENSION(1:5, 0:nelem) :: occupation = reshape((/0,0,0,0,0, & ! 0
98  1,0,0,0,0, 2,0,0,0,0, & ! 2
99  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
100  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
101  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, &
102  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
103  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, & !
104  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
105  1,0,0,0,0, 2,0,0,0,0, 2,0,1,0,0, &
106  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, &
107  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
108  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, &
109  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)
110  0,0,0,0,0, 0,0,0,0,0, 0,0,0,0,0, & !
111  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, &
112  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
113  0,0,0,0,0, 0,0,0,0,0, 0,0,0,0,0/), (/5, nelem+1/))
114 !&>
115 
116 !&<
117  ! COVALENT RADII
118  ! based on "Atomic Radii of the Elements," M. Mantina, R. Valero, C. J. Cramer, and D. G. Truhlar,
119  ! in CRC Handbook of Chemistry and Physics, 91st Edition (2010-2011),
120  ! edited by W. M. Haynes (CRC Press, Boca Raton, FL, 2010), pages 9-49-9-50;
121  ! corrected Nov. 17, 2010 for the 92nd edition.
122  REAL(KIND=dp), DIMENSION(0:nelem), &
123  PARAMETER, PRIVATE :: crad = (/0.00_dp, & ! 0
124  0.32_dp, 0.37_dp, & ! 2
125  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
126  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
127  2.00_dp, 1.74_dp, 1.59_dp, 1.48_dp, 1.44_dp, 1.30_dp, 1.29_dp, 1.24_dp, &
128  1.18_dp, 1.17_dp, 1.22_dp, 1.20_dp, 1.23_dp, 1.20_dp, 1.20_dp, 1.18_dp, 1.17_dp, 1.16_dp, & ! 36
129  2.15_dp, 1.90_dp, 1.76_dp, 1.64_dp, 1.56_dp, 1.46_dp, 1.38_dp, 1.36_dp, &
130  1.34_dp, 1.30_dp, 1.36_dp, 1.40_dp, 1.42_dp, 1.40_dp, 1.40_dp, 1.37_dp, 1.36_dp, 1.36_dp, & ! 54
131  2.38_dp, 2.06_dp, 1.94_dp, &
132  1.84_dp, 1.90_dp, 1.88_dp, 1.86_dp, 1.85_dp, 1.83_dp, 1.82_dp, 1.81_dp, &
133  1.80_dp, 1.79_dp, 1.77_dp, 1.77_dp, 1.78_dp, 1.74_dp, & ! Lanthanides
134  1.64_dp, 1.58_dp, 1.50_dp, 1.41_dp, 1.36_dp, 1.32_dp, 1.30_dp, 1.30_dp, &
135  1.32_dp, 1.44_dp, 1.45_dp, 1.50_dp, 1.42_dp, 1.48_dp, 1.46_dp, & ! 86
136  2.42_dp, 2.11_dp, 2.01_dp, &
137  1.90_dp, 1.84_dp, 1.83_dp, 1.80_dp, 1.80_dp, 1.51_dp, 0.96_dp, 1.54_dp, &
138  1.83_dp, 1.50_dp, 1.50_dp, 1.50_dp, 1.50_dp, 1.50_dp, & ! Actinides
139  1.50_dp, 1.50_dp, 1.50_dp/)
140 !&>
141 
142 !&<
143  ! Charge Limits (Mulliken)
144  REAL(KIND=dp), DIMENSION(0:nelem), &
145  PARAMETER, PRIVATE :: clmt = (/0.00_dp, & ! 0
146  1.05_dp, 1.25_dp, & ! 2
147  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
148  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
149  1.05_dp, 2.05_dp, 3.50_dp, 3.50_dp, 3.50_dp, 3.50_dp, 3.50_dp, 3.50_dp, &
150  3.50_dp, 3.50_dp, 3.50_dp, 2.50_dp, 2.50_dp, 3.50_dp, 3.50_dp, 3.50_dp, 1.25_dp, 1.00_dp, & ! 36
151  1.05_dp, 2.05_dp, 3.50_dp, 3.50_dp, 3.50_dp, 3.50_dp, 3.50_dp, 3.50_dp, &
152  3.50_dp, 3.50_dp, 3.50_dp, 2.50_dp, 2.50_dp, 3.50_dp, 3.50_dp, 3.50_dp, 1.25_dp, 1.00_dp, & ! 54
153  1.05_dp, 2.05_dp, 3.00_dp, &
154  3.00_dp, 3.00_dp, 3.00_dp, 3.00_dp, 3.00_dp, 3.00_dp, 3.00_dp, 3.00_dp, &
155  3.00_dp, 3.00_dp, 3.00_dp, 3.00_dp, 3.00_dp, 3.00_dp, & ! Lanthanides
156  3.50_dp, 3.50_dp, 3.50_dp, 3.50_dp, 3.50_dp, 3.50_dp, 3.50_dp, 3.50_dp, &
157  2.50_dp, 2.50_dp, 3.50_dp, 3.50_dp, 3.50_dp, 1.25_dp, 1.00_dp, & ! 86
158  1.05_dp, 2.05_dp, 3.00_dp, &
159  3.00_dp, 3.00_dp, 3.00_dp, 3.00_dp, 3.00_dp, 3.00_dp, 3.00_dp, 3.00_dp, &
160  3.00_dp, 3.00_dp, 3.00_dp, 3.00_dp, 3.00_dp, 3.00_dp, & ! Actinides
161  3.00_dp, 3.00_dp, 3.00_dp/)
162 !&>
163 
164 ! *** Global parameters ***
165 
166  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xtb_parameters'
167 
168 ! *** Public data types ***
169 
170  PUBLIC :: xtb_parameters_init, xtb_parameters_read, xtb_parameters_set, init_xtb_basis, &
171  xtb_set_kab
172 
173 CONTAINS
174 
175 ! **************************************************************************************************
176 !> \brief ...
177 !> \param param ...
178 !> \param element_symbol ...
179 !> \param parameter_file_path ...
180 !> \param parameter_file_name ...
181 !> \param para_env ...
182 ! **************************************************************************************************
183  SUBROUTINE xtb_parameters_init(param, element_symbol, parameter_file_path, parameter_file_name, &
184  para_env)
185 
186  TYPE(xtb_atom_type), POINTER :: param
187  CHARACTER(LEN=2), INTENT(IN) :: element_symbol
188  CHARACTER(LEN=*), INTENT(IN) :: parameter_file_path, parameter_file_name
189  TYPE(mp_para_env_type), POINTER :: para_env
190 
191  CHARACTER(len=2) :: enam, esym
192  CHARACTER(len=default_string_length) :: aname, filename
193  INTEGER :: i, ia, l
194  LOGICAL :: at_end, found
195  TYPE(cp_parser_type) :: parser
196 
197  filename = adjustl(trim(parameter_file_path))//adjustl(trim(parameter_file_name))
198  CALL parser_create(parser, filename, para_env=para_env)
199  found = .false.
200  DO
201  at_end = .false.
202  CALL parser_get_next_line(parser, 1, at_end)
203  IF (at_end) EXIT
204  CALL parser_get_object(parser, aname)
205  enam = aname
206  esym = element_symbol
207  CALL uppercase(enam)
208  CALL uppercase(esym)
209  IF (enam == esym) THEN
210  found = .true.
211  CALL parser_get_object(parser, param%eta)
212  CALL parser_get_object(parser, param%xgamma)
213  CALL parser_get_object(parser, param%alpha)
214  CALL parser_get_object(parser, param%zneff)
215  DO i = 1, 5
216  CALL parser_get_object(parser, aname)
217  ia = ichar(aname(1:1))
218  IF (ia >= 49 .AND. ia <= 57) THEN
219  CALL parser_get_object(parser, param%kpoly(i))
220  CALL parser_get_object(parser, param%kappa(i))
221  CALL parser_get_object(parser, param%hen(i))
222  CALL parser_get_object(parser, param%zeta(i))
223  param%nshell = i
224  param%nval(i) = ia - 48
225  SELECT CASE (aname(2:2))
226  CASE ("s", "S")
227  param%lval(i) = 0
228  CASE ("p", "P")
229  param%lval(i) = 1
230  CASE ("d", "D")
231  param%lval(i) = 2
232  CASE ("f", "F")
233  param%lval(i) = 3
234  CASE DEFAULT
235  cpabort("xTB PARAMETER ERROR")
236  END SELECT
237  CALL parser_get_next_line(parser, 1, at_end)
238  IF (at_end) EXIT
239  ELSE
240  EXIT
241  END IF
242  END DO
243  EXIT
244  END IF
245  END DO
246  IF (found) THEN
247  param%typ = "STANDARD"
248  param%symbol = element_symbol
249  param%defined = .true.
250  CALL get_ptable_info(element_symbol, number=ia)
251  param%z = ia
252  param%aname = ptable(ia)%name
253  param%lmax = maxval(param%lval(1:param%nshell))
254  param%natorb = 0
255  DO i = 1, param%nshell
256  l = param%lval(i)
257  param%natorb = param%natorb + (2*l + 1)
258  END DO
259  param%zeff = zval(ia)
260  ELSE
261  esym = element_symbol
262  CALL uppercase(esym)
263  IF ("X " == esym) THEN
264  param%typ = "GHOST"
265  param%symbol = element_symbol
266  param%defined = .false.
267  param%z = 0
268  param%aname = "X "
269  param%lmax = 0
270  param%natorb = 0
271  param%nshell = 0
272  param%zeff = 0.0_dp
273  ELSE
274  param%defined = .false.
275  CALL cp_warn(__location__, "xTB parameters for element "//element_symbol// &
276  " were not found in the parameter file "//adjustl(trim(filename)))
277  END IF
278  END IF
279  CALL parser_release(parser)
280 
281  END SUBROUTINE xtb_parameters_init
282 
283 ! **************************************************************************************************
284 !> \brief Read atom parameters for xTB Hamiltonian from input file
285 !> \param param ...
286 !> \param element_symbol ...
287 !> \param xtb_section ...
288 ! **************************************************************************************************
289  SUBROUTINE xtb_parameters_read(param, element_symbol, xtb_section)
290 
291  TYPE(xtb_atom_type), POINTER :: param
292  CHARACTER(LEN=2), INTENT(IN) :: element_symbol
293  TYPE(section_vals_type), POINTER :: xtb_section
294 
295  CHARACTER(LEN=2) :: label
296  CHARACTER(len=20*default_string_length) :: line_att
297  INTEGER :: i, ia, k, l, nshell
298  LOGICAL :: explicit, found, is_ok
299  TYPE(cp_sll_val_type), POINTER :: list
300  TYPE(section_vals_type), POINTER :: ap_section
301  TYPE(val_type), POINTER :: val
302 
303  !
304  ! This could probably be done nicer
305  !
306  NULLIFY (list, val)
307  ap_section => section_vals_get_subs_vals(xtb_section, "ATOM_PARAMETER")
308  CALL section_vals_get(ap_section, explicit=explicit)
309  IF (explicit) THEN
310  CALL section_vals_list_get(ap_section, "_DEFAULT_KEYWORD_", list=list)
311  found = .false.
312  nshell = 0
313  DO
314  is_ok = cp_sll_val_next(list, val)
315  IF (.NOT. is_ok) EXIT
316  CALL val_get(val, c_val=line_att)
317  IF (found) THEN
318  READ (line_att, *) label
319  CALL remove_word(line_att)
320  ia = ichar(label(1:1))
321  IF (ia >= 49 .AND. ia <= 57) THEN
322  nshell = nshell + 1
323  k = nshell
324  param%nval(k) = ia - 48
325  SELECT CASE (label(2:2))
326  CASE ("s", "S")
327  param%lval(k) = 0
328  CASE ("p", "P")
329  param%lval(k) = 1
330  CASE ("d", "D")
331  param%lval(k) = 2
332  CASE ("f", "F")
333  param%lval(k) = 3
334  CASE DEFAULT
335  cpabort("xTB PARAMETER ERROR")
336  END SELECT
337  !
338  READ (line_att, *) param%kpoly(k)
339  CALL remove_word(line_att)
340  READ (line_att, *) param%kappa(k)
341  CALL remove_word(line_att)
342  READ (line_att, *) param%hen(k)
343  CALL remove_word(line_att)
344  READ (line_att, *) param%zeta(k)
345  CALL remove_word(line_att)
346  ELSE
347  EXIT
348  END IF
349  ELSE
350  READ (line_att, *) label
351  CALL remove_word(line_att)
352  IF (label == element_symbol) THEN
353  found = .true.
354  nshell = nshell + 1
355  k = nshell
356  READ (line_att, *) param%eta
357  CALL remove_word(line_att)
358  READ (line_att, *) param%xgamma
359  CALL remove_word(line_att)
360  READ (line_att, *) param%alpha
361  CALL remove_word(line_att)
362  READ (line_att, *) param%zneff
363  CALL remove_word(line_att)
364  READ (line_att, *) label
365  CALL remove_word(line_att)
366  ia = ichar(label(1:1))
367  cpassert((ia >= 49 .AND. ia <= 57))
368  param%nval(k) = ia - 48
369  SELECT CASE (label(2:2))
370  CASE ("s", "S")
371  param%lval(k) = 0
372  CASE ("p", "P")
373  param%lval(k) = 1
374  CASE ("d", "D")
375  param%lval(k) = 2
376  CASE ("f", "F")
377  param%lval(k) = 3
378  CASE DEFAULT
379  cpabort("xTB PARAMETER ERROR")
380  END SELECT
381  !
382  READ (line_att, *) param%kpoly(k)
383  CALL remove_word(line_att)
384  READ (line_att, *) param%kappa(k)
385  CALL remove_word(line_att)
386  READ (line_att, *) param%hen(k)
387  CALL remove_word(line_att)
388  READ (line_att, *) param%zeta(k)
389  CALL remove_word(line_att)
390  END IF
391  END IF
392  END DO
393  IF (found) THEN
394  param%typ = "STANDARD"
395  param%symbol = element_symbol
396  param%defined = .true.
397  CALL get_ptable_info(element_symbol, number=ia)
398  param%z = ia
399  param%aname = ptable(ia)%name
400  param%lmax = maxval(param%lval(1:param%nshell))
401  param%natorb = 0
402  param%nshell = nshell
403  DO i = 1, param%nshell
404  l = param%lval(i)
405  param%natorb = param%natorb + (2*l + 1)
406  END DO
407  param%zeff = zval(ia)
408  END IF
409  END IF
410 
411  END SUBROUTINE xtb_parameters_read
412 
413 ! **************************************************************************************************
414 !> \brief Read atom parameters for xTB Hamiltonian from input file
415 !> \param param ...
416 ! **************************************************************************************************
417  SUBROUTINE xtb_parameters_set(param)
418 
419  TYPE(xtb_atom_type), POINTER :: param
420 
421  INTEGER :: i, is, l, na
422  REAL(kind=dp), DIMENSION(5) :: kp
423 
424  IF (param%defined) THEN
425  ! AO to shell pointer
426  ! AO to l-qn pointer
427  na = 0
428  DO is = 1, param%nshell
429  l = param%lval(is)
430  DO i = 1, 2*l + 1
431  na = na + 1
432  param%nao(na) = is
433  param%lao(na) = l
434  END DO
435  END DO
436  !
437  i = param%z
438  ! Electronegativity
439  param%electronegativity = eneg(i)
440  ! covalent radius
441  param%rcov = crad(i)*bohr
442  ! shell occupances
443  param%occupation(:) = occupation(:, i)
444  ! check for consistency
445  IF (abs(param%zeff - sum(param%occupation)) > 1.e-10_dp) THEN
446  CALL cp_abort(__location__, "Element <"//trim(param%aname)//"> has inconsistent shell occupations")
447  END IF
448  ! orbital energies [evolt] -> [a.u.]
449  param%hen = param%hen/evolt
450  ! some forgotten scaling parameters (not in orig. paper)
451  param%xgamma = 0.1_dp*param%xgamma
452  param%kpoly(:) = 0.01_dp*param%kpoly(:)
453  param%kappa(:) = 0.1_dp*param%kappa(:)
454  ! we have 1/6 g * q**3 (not 1/3)
455  param%xgamma = -2.0_dp*param%xgamma
456  ! we need kappa l-indexed
457  kp(:) = param%kappa(:)
458  param%kappa(:) = 0.0_dp
459  DO is = 1, param%nshell
460  l = param%lval(is)
461  IF (param%kappa(l + 1) == 0.0_dp) THEN
462  param%kappa(l + 1) = kp(is)
463  ELSE
464  cpassert(abs(param%kappa(l + 1) - kp(is)) < 1.e-10_dp)
465  END IF
466  END DO
467  ! kx
468  IF (param%kx < -10._dp) THEN
469  ! use defaults
470  SELECT CASE (param%z)
471  CASE DEFAULT
472  param%kx = 0.0_dp
473  CASE (35) ! Br
474  param%kx = 0.1_dp*0.381742_dp
475  CASE (53) ! I
476  param%kx = 0.1_dp*0.321944_dp
477  CASE (85) ! At
478  param%kx = 0.1_dp*0.220000_dp
479  END SELECT
480  END IF
481  ! chmax
482  param%chmax = clmt(i)
483  END IF
484 
485  END SUBROUTINE xtb_parameters_set
486 
487 ! **************************************************************************************************
488 !> \brief ...
489 !> \param param ...
490 !> \param gto_basis_set ...
491 !> \param ngauss ...
492 ! **************************************************************************************************
493  SUBROUTINE init_xtb_basis(param, gto_basis_set, ngauss)
494 
495  TYPE(xtb_atom_type), POINTER :: param
496  TYPE(gto_basis_set_type), POINTER :: gto_basis_set
497  INTEGER, INTENT(IN) :: ngauss
498 
499  CHARACTER(LEN=6), DIMENSION(:), POINTER :: symbol
500  INTEGER :: i, nshell
501  INTEGER, DIMENSION(:), POINTER :: lq, nq
502  REAL(kind=dp), DIMENSION(:), POINTER :: zet
503  TYPE(sto_basis_set_type), POINTER :: sto_basis_set
504 
505  IF (ASSOCIATED(param)) THEN
506  IF (param%defined) THEN
507  NULLIFY (sto_basis_set)
508  CALL allocate_sto_basis_set(sto_basis_set)
509  nshell = param%nshell
510 
511  ALLOCATE (symbol(1:nshell))
512  symbol = ""
513  DO i = 1, nshell
514  SELECT CASE (param%lval(i))
515  CASE (0)
516  WRITE (symbol(i), '(I1,A1)') param%nval(i), "S"
517  CASE (1)
518  WRITE (symbol(i), '(I1,A1)') param%nval(i), "P"
519  CASE (2)
520  WRITE (symbol(i), '(I1,A1)') param%nval(i), "D"
521  CASE (3)
522  WRITE (symbol(i), '(I1,A1)') param%nval(i), "F"
523  CASE DEFAULT
524  cpabort('BASIS SET OUT OF RANGE (lval)')
525  END SELECT
526  END DO
527 
528  IF (nshell > 0) THEN
529  ALLOCATE (nq(nshell), lq(nshell), zet(nshell))
530  nq(1:nshell) = param%nval(1:nshell)
531  lq(1:nshell) = param%lval(1:nshell)
532  zet(1:nshell) = param%zeta(1:nshell)
533  CALL set_sto_basis_set(sto_basis_set, name=param%aname, nshell=nshell, symbol=symbol, &
534  nq=nq, lq=lq, zet=zet)
535  CALL create_gto_from_sto_basis(sto_basis_set, gto_basis_set, ngauss=ngauss, ortho=.true.)
536  END IF
537 
538  ! this will remove the allocated arrays
539  CALL deallocate_sto_basis_set(sto_basis_set)
540  DEALLOCATE (symbol, nq, lq, zet)
541  END IF
542 
543  ELSE
544  cpabort("The pointer param is not associated")
545  END IF
546 
547  END SUBROUTINE init_xtb_basis
548 
549 ! **************************************************************************************************
550 !> \brief ...
551 !> \param za ...
552 !> \param zb ...
553 !> \param xtb_control ...
554 !> \return ...
555 ! **************************************************************************************************
556  FUNCTION xtb_set_kab(za, zb, xtb_control) RESULT(kab)
557 
558  INTEGER, INTENT(IN) :: za, zb
559  TYPE(xtb_control_type), INTENT(IN), POINTER :: xtb_control
560  REAL(kind=dp) :: kab
561 
562  INTEGER :: j, z
563  LOGICAL :: custom
564 
565  kab = 1.0_dp
566  custom = .false.
567 
568  IF (xtb_control%kab_nval .GT. 0) THEN
569  DO j = 1, xtb_control%kab_nval
570  IF ((za == xtb_control%kab_types(1, j) .AND. &
571  zb == xtb_control%kab_types(2, j)) .OR. &
572  (za == xtb_control%kab_types(2, j) .AND. &
573  zb == xtb_control%kab_types(1, j))) THEN
574  custom = .true.
575  kab = xtb_control%kab_vals(j)
576  EXIT
577  END IF
578  END DO
579  END IF
580 
581  IF (.NOT. custom) THEN
582  IF (za == 1 .OR. zb == 1) THEN
583  ! hydrogen
584  z = za + zb - 1
585  SELECT CASE (z)
586  CASE (1)
587  kab = 0.96_dp
588  CASE (5)
589  kab = 0.95_dp
590  CASE (7)
591  kab = 1.04_dp
592  CASE (28)
593  kab = 0.90_dp
594  CASE (75)
595  kab = 0.80_dp
596  CASE (78)
597  kab = 0.80_dp
598  END SELECT
599  ELSEIF (za == 5 .OR. zb == 5) THEN
600  ! Boron
601  z = za + zb - 5
602  SELECT CASE (z)
603  CASE (15)
604  kab = 0.97_dp
605  END SELECT
606  ELSEIF (za == 7 .OR. zb == 7) THEN
607  ! Nitrogen
608  z = za + zb - 7
609  SELECT CASE (z)
610  CASE (14)
611  !xtb orig code parameter file
612  ! in the paper this is Kab for B-Si
613  kab = 1.01_dp
614  END SELECT
615  ELSEIF (za > 20 .AND. za < 30) THEN
616  ! 3d
617  IF (zb > 20 .AND. zb < 30) THEN
618  ! 3d
619  kab = 1.10_dp
620  ELSEIF ((zb > 38 .AND. zb < 48) .OR. (zb > 56 .AND. zb < 80)) THEN
621  ! 4d/5d/4f
622  kab = 0.50_dp*(1.20_dp + 1.10_dp)
623  END IF
624  ELSEIF ((za > 38 .AND. za < 48) .OR. (za > 56 .AND. za < 80)) THEN
625  ! 4d/5d/4f
626  IF (zb > 20 .AND. zb < 30) THEN
627  ! 3d
628  kab = 0.50_dp*(1.20_dp + 1.10_dp)
629  ELSEIF ((zb > 38 .AND. zb < 48) .OR. (zb > 56 .AND. zb < 80)) THEN
630  ! 4d/5d/4f
631  kab = 1.20_dp
632  END IF
633  END IF
634  END IF
635 
636  END FUNCTION xtb_set_kab
637 
638 END MODULE xtb_parameters
639 
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:1964
basis_set_types::allocate_sto_basis_set
subroutine, public allocate_sto_basis_set(sto_basis_set)
...
Definition: basis_set_types.F:1950
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:2254
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:2041
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_linked_list_input
Definition: cp_linked_list_input.F:9
cp_linked_list_input::cp_sll_val_next
logical function, public cp_sll_val_next(iterator, el_att)
returns true if the actual element is valid (i.e. iterator ont at end) moves the iterator to the next...
Definition: cp_linked_list_input.F:1474
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
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_vals_list_get
subroutine, public section_vals_list_get(section_vals, keyword_name, i_rep_section, list)
returns the requested list
Definition: input_section_types.F:1149
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition: input_section_types.F:724
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition: input_section_types.F:697
input_val_types
a wrapper for basic fortran types.
Definition: input_val_types.F:14
input_val_types::val_get
subroutine, public val_get(val, has_l, has_i, has_r, has_lc, has_c, l_val, l_vals, i_val, i_vals, r_val, r_vals, c_val, c_vals, len_c, type_of_var, enum)
returns the stored values
Definition: input_val_types.F:334
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
list
An array-based list which grows on demand. When the internal array is full, a new array of twice the ...
Definition: list.F:24
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::remove_word
subroutine, public remove_word(string)
remove a word from a string (words are separated by white spaces)
Definition: string_utilities.F:3274
string_utilities::uppercase
elemental subroutine, public uppercase(string)
Convert all lower case characters in a string to upper case.
Definition: string_utilities.F:3361
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:418
xtb_parameters::xtb_parameters_init
subroutine, public xtb_parameters_init(param, element_symbol, parameter_file_path, parameter_file_name, para_env)
...
Definition: xtb_parameters.F:185
xtb_parameters::init_xtb_basis
subroutine, public init_xtb_basis(param, gto_basis_set, ngauss)
...
Definition: xtb_parameters.F:494
xtb_parameters::xtb_parameters_read
subroutine, public xtb_parameters_read(param, element_symbol, xtb_section)
Read atom parameters for xTB Hamiltonian from input file.
Definition: xtb_parameters.F:290
xtb_parameters::xtb_set_kab
real(kind=dp) function, public xtb_set_kab(za, zb, xtb_control)
...
Definition: xtb_parameters.F:557
xtb_types
Definition of the xTB parameter types.
Definition: xtb_types.F:20