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xtb_types.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 Definition of the xTB parameter types.
10!> \author JGH (10.2018)
11! **************************************************************************************************
12! To be done:
13! 1) Ewald defaults options for GMAX, ALPHA, RCUT
14! 2) QM/MM debugging of forces -- done
15! 3) Periodic displacement field (debugging)
16! 4) Check for RTP and EMD
17! 5) Wannier localization
18! 6) Charge Mixing methods: Broyden/Pulay (more debugging needed, also add to DFTB)
19! **************************************************************************************************
20MODULE xtb_types
21
22 USE cp_log_handling, ONLY: cp_get_default_logger,&
23 cp_logger_type
24 USE cp_output_handling, ONLY: cp_p_file,&
25 cp_print_key_finished_output,&
26 cp_print_key_should_output,&
27 cp_print_key_unit_nr
28 USE input_section_types, ONLY: section_vals_type
29 USE kinds, ONLY: default_string_length,&
30 dp
31#include "./base/base_uses.f90"
32
33 IMPLICIT NONE
34
35 PRIVATE
36
37! *** Global parameters ***
38
39 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xtb_types'
40
41! **************************************************************************************************
42 TYPE xtb_atom_type
43 ! PRIVATE
44 CHARACTER(LEN=default_string_length) :: typ
45 CHARACTER(LEN=default_string_length) :: aname
46 CHARACTER(LEN=2) :: symbol
47 LOGICAL :: defined
48 INTEGER :: z !atomic number
49 REAL(kind=dp) :: zeff !effective core charge
50 INTEGER :: natorb !number of orbitals
51 INTEGER :: lmax !max angular momentum
52 !
53 REAL(kind=dp) :: rcut !cutoff radius for sr-Coulomb
54 REAL(kind=dp) :: rcov !covalent radius
55 REAL(kind=dp) :: electronegativity !electronegativity
56 !
57 REAL(kind=dp) :: kx !scaling for halogen term
58 !
59 REAL(kind=dp) :: eta !Atomic Hubbard parameter
60 REAL(kind=dp) :: xgamma !charge derivative of eta
61 REAL(kind=dp) :: alpha !exponential scaling parameter for repulsion potential
62 REAL(kind=dp) :: zneff !effective core charge for repulsion potential
63 ! shell specific parameters
64 INTEGER :: nshell !number of orbital shells
65 INTEGER, DIMENSION(5) :: nval ! n-quantum number of shell i
66 INTEGER, DIMENSION(5) :: lval ! l-quantum number of shell i
67 INTEGER, DIMENSION(5) :: occupation ! occupation of shell i
68 REAL(kind=dp), DIMENSION(5) :: kpoly
69 REAL(kind=dp), DIMENSION(5) :: kappa
70 REAL(kind=dp), DIMENSION(5) :: hen
71 REAL(kind=dp), DIMENSION(5) :: zeta
72 ! AO to shell pointer
73 INTEGER, DIMENSION(25) :: nao, lao
74 ! Upper limit of Mulliken charge
75 REAL(kind=dp) :: chmax
76 END TYPE xtb_atom_type
77
78! *** Public data types ***
79
80 PUBLIC :: xtb_atom_type, get_xtb_atom_param, set_xtb_atom_param, write_xtb_atom_param
81 PUBLIC :: allocate_xtb_atom_param, deallocate_xtb_atom_param
82
83CONTAINS
84
85! **************************************************************************************************
86!> \brief ...
87!> \param xtb_parameter ...
88! **************************************************************************************************
89 SUBROUTINE allocate_xtb_atom_param(xtb_parameter)
90
91 TYPE(xtb_atom_type), POINTER :: xtb_parameter
92
93 IF (ASSOCIATED(xtb_parameter)) &
94 CALL deallocate_xtb_atom_param(xtb_parameter)
95
96 ALLOCATE (xtb_parameter)
97
98 xtb_parameter%defined = .false.
99 xtb_parameter%aname = ""
100 xtb_parameter%symbol = ""
101 xtb_parameter%typ = "NONE"
102 xtb_parameter%z = -1
103 xtb_parameter%zeff = -1.0_dp
104 xtb_parameter%natorb = 0
105 xtb_parameter%lmax = -1
106 xtb_parameter%rcut = 0.0_dp
107 xtb_parameter%rcov = 0.0_dp
108 xtb_parameter%electronegativity = 0.0_dp
109 xtb_parameter%kx = -100.0_dp
110 xtb_parameter%eta = 0.0_dp
111 xtb_parameter%xgamma = 0.0_dp
112 xtb_parameter%alpha = 0.0_dp
113 xtb_parameter%zneff = 0.0_dp
114 xtb_parameter%nshell = 0
115 xtb_parameter%nval = 0
116 xtb_parameter%lval = 0
117 xtb_parameter%occupation = 0
118 xtb_parameter%kpoly = 0.0_dp
119 xtb_parameter%kappa = 0.0_dp
120 xtb_parameter%hen = 0.0_dp
121 xtb_parameter%zeta = 0.0_dp
122 xtb_parameter%nao = 0
123 xtb_parameter%lao = 0
124 xtb_parameter%chmax = 0.0_dp
125
126 END SUBROUTINE allocate_xtb_atom_param
127
128! **************************************************************************************************
129!> \brief ...
130!> \param xtb_parameter ...
131! **************************************************************************************************
132 SUBROUTINE deallocate_xtb_atom_param(xtb_parameter)
133
134 TYPE(xtb_atom_type), POINTER :: xtb_parameter
135
136 cpassert(ASSOCIATED(xtb_parameter))
137 DEALLOCATE (xtb_parameter)
138
139 END SUBROUTINE deallocate_xtb_atom_param
140
141! **************************************************************************************************
142!> \brief ...
143!> \param xtb_parameter ...
144!> \param symbol ...
145!> \param aname ...
146!> \param typ ...
147!> \param defined ...
148!> \param z ...
149!> \param zeff ...
150!> \param natorb ...
151!> \param lmax ...
152!> \param nao ...
153!> \param lao ...
154!> \param rcut ...
155!> \param rcov ...
156!> \param kx ...
157!> \param eta ...
158!> \param xgamma ...
159!> \param alpha ...
160!> \param zneff ...
161!> \param nshell ...
162!> \param nval ...
163!> \param lval ...
164!> \param kpoly ...
165!> \param kappa ...
166!> \param hen ...
167!> \param zeta ...
168!> \param occupation ...
169!> \param electronegativity ...
170!> \param chmax ...
171! **************************************************************************************************
172 SUBROUTINE get_xtb_atom_param(xtb_parameter, symbol, aname, typ, defined, z, zeff, natorb, lmax, nao, lao, &
173 rcut, rcov, kx, eta, xgamma, alpha, zneff, nshell, nval, lval, kpoly, kappa, &
174 hen, zeta, occupation, electronegativity, chmax)
175
176 TYPE(xtb_atom_type), POINTER :: xtb_parameter
177 CHARACTER(LEN=2), INTENT(OUT), OPTIONAL :: symbol
178 CHARACTER(LEN=default_string_length), &
179 INTENT(OUT), OPTIONAL :: aname, typ
180 LOGICAL, INTENT(OUT), OPTIONAL :: defined
181 INTEGER, INTENT(OUT), OPTIONAL :: z
182 REAL(kind=dp), INTENT(OUT), OPTIONAL :: zeff
183 INTEGER, INTENT(OUT), OPTIONAL :: natorb, lmax
184 INTEGER, DIMENSION(25), INTENT(OUT), OPTIONAL :: nao, lao
185 REAL(kind=dp), INTENT(OUT), OPTIONAL :: rcut, rcov, kx, eta, xgamma, alpha, zneff
186 INTEGER, INTENT(OUT), OPTIONAL :: nshell
187 INTEGER, DIMENSION(5), INTENT(OUT), OPTIONAL :: nval, lval
188 REAL(kind=dp), DIMENSION(5), INTENT(OUT), OPTIONAL :: kpoly, kappa, hen, zeta
189 INTEGER, DIMENSION(5), INTENT(OUT), OPTIONAL :: occupation
190 REAL(kind=dp), INTENT(OUT), OPTIONAL :: electronegativity, chmax
191
192 cpassert(ASSOCIATED(xtb_parameter))
193
194 IF (PRESENT(symbol)) symbol = xtb_parameter%symbol
195 IF (PRESENT(aname)) aname = xtb_parameter%aname
196 IF (PRESENT(typ)) typ = xtb_parameter%typ
197 IF (PRESENT(defined)) defined = xtb_parameter%defined
198 IF (PRESENT(z)) z = xtb_parameter%z
199 IF (PRESENT(zeff)) zeff = xtb_parameter%zeff
200 IF (PRESENT(natorb)) natorb = xtb_parameter%natorb
201 IF (PRESENT(lmax)) lmax = xtb_parameter%lmax
202 IF (PRESENT(nao)) nao = xtb_parameter%nao
203 IF (PRESENT(lao)) lao = xtb_parameter%lao
204 !
205 IF (PRESENT(rcut)) rcut = xtb_parameter%rcut
206 IF (PRESENT(rcov)) rcov = xtb_parameter%rcov
207 IF (PRESENT(kx)) kx = xtb_parameter%kx
208 IF (PRESENT(electronegativity)) electronegativity = xtb_parameter%electronegativity
209 IF (PRESENT(eta)) eta = xtb_parameter%eta
210 IF (PRESENT(xgamma)) xgamma = xtb_parameter%xgamma
211 IF (PRESENT(alpha)) alpha = xtb_parameter%alpha
212 IF (PRESENT(zneff)) zneff = xtb_parameter%zneff
213 IF (PRESENT(nshell)) nshell = xtb_parameter%nshell
214 IF (PRESENT(nval)) nval = xtb_parameter%nval
215 IF (PRESENT(lval)) lval = xtb_parameter%lval
216 IF (PRESENT(occupation)) occupation = xtb_parameter%occupation
217 IF (PRESENT(kpoly)) kpoly = xtb_parameter%kpoly
218 IF (PRESENT(kappa)) kappa = xtb_parameter%kappa
219 IF (PRESENT(hen)) hen = xtb_parameter%hen
220 IF (PRESENT(zeta)) zeta = xtb_parameter%zeta
221 IF (PRESENT(chmax)) chmax = xtb_parameter%chmax
222
223 END SUBROUTINE get_xtb_atom_param
224
225! **************************************************************************************************
226!> \brief ...
227!> \param xtb_parameter ...
228!> \param aname ...
229!> \param typ ...
230!> \param defined ...
231!> \param z ...
232!> \param zeff ...
233!> \param natorb ...
234!> \param lmax ...
235!> \param nao ...
236!> \param lao ...
237!> \param rcut ...
238!> \param rcov ...
239!> \param kx ...
240!> \param eta ...
241!> \param xgamma ...
242!> \param alpha ...
243!> \param zneff ...
244!> \param nshell ...
245!> \param nval ...
246!> \param lval ...
247!> \param kpoly ...
248!> \param kappa ...
249!> \param hen ...
250!> \param zeta ...
251!> \param electronegativity ...
252!> \param occupation ...
253!> \param chmax ...
254! **************************************************************************************************
255 SUBROUTINE set_xtb_atom_param(xtb_parameter, aname, typ, defined, z, zeff, natorb, lmax, nao, lao, &
256 rcut, rcov, kx, eta, xgamma, alpha, zneff, nshell, nval, lval, kpoly, kappa, &
257 hen, zeta, electronegativity, occupation, chmax)
258
259 TYPE(xtb_atom_type), POINTER :: xtb_parameter
260 CHARACTER(LEN=default_string_length), INTENT(IN), &
261 OPTIONAL :: aname, typ
262 LOGICAL, INTENT(IN), OPTIONAL :: defined
263 INTEGER, INTENT(IN), OPTIONAL :: z
264 REAL(kind=dp), INTENT(IN), OPTIONAL :: zeff
265 INTEGER, INTENT(IN), OPTIONAL :: natorb, lmax
266 INTEGER, DIMENSION(25), INTENT(IN), OPTIONAL :: nao, lao
267 REAL(kind=dp), INTENT(IN), OPTIONAL :: rcut, rcov, kx, eta, xgamma, alpha, zneff
268 INTEGER, INTENT(IN), OPTIONAL :: nshell
269 INTEGER, DIMENSION(5), INTENT(IN), OPTIONAL :: nval, lval
270 REAL(kind=dp), DIMENSION(5), INTENT(IN), OPTIONAL :: kpoly, kappa, hen, zeta
271 REAL(kind=dp), INTENT(IN), OPTIONAL :: electronegativity
272 INTEGER, DIMENSION(5), INTENT(IN), OPTIONAL :: occupation
273 REAL(kind=dp), INTENT(IN), OPTIONAL :: chmax
274
275 cpassert(ASSOCIATED(xtb_parameter))
276
277 IF (PRESENT(aname)) xtb_parameter%aname = aname
278 IF (PRESENT(typ)) xtb_parameter%typ = typ
279 IF (PRESENT(defined)) xtb_parameter%defined = defined
280 IF (PRESENT(z)) xtb_parameter%z = z
281 IF (PRESENT(zeff)) xtb_parameter%zeff = zeff
282 IF (PRESENT(natorb)) xtb_parameter%natorb = natorb
283 IF (PRESENT(lmax)) xtb_parameter%lmax = lmax
284 IF (PRESENT(nao)) xtb_parameter%nao = nao
285 IF (PRESENT(lao)) xtb_parameter%lao = lao
286 !
287 IF (PRESENT(rcut)) xtb_parameter%rcut = rcut
288 IF (PRESENT(rcov)) xtb_parameter%rcov = rcov
289 IF (PRESENT(kx)) xtb_parameter%kx = kx
290 IF (PRESENT(electronegativity)) xtb_parameter%electronegativity = electronegativity
291 IF (PRESENT(eta)) xtb_parameter%eta = eta
292 IF (PRESENT(xgamma)) xtb_parameter%xgamma = xgamma
293 IF (PRESENT(alpha)) xtb_parameter%alpha = alpha
294 IF (PRESENT(zneff)) xtb_parameter%zneff = zneff
295 IF (PRESENT(nshell)) xtb_parameter%nshell = nshell
296 IF (PRESENT(nval)) xtb_parameter%nval = nval
297 IF (PRESENT(lval)) xtb_parameter%lval = lval
298 IF (PRESENT(occupation)) xtb_parameter%occupation = occupation
299 IF (PRESENT(kpoly)) xtb_parameter%kpoly = kpoly
300 IF (PRESENT(kappa)) xtb_parameter%kappa = kappa
301 IF (PRESENT(hen)) xtb_parameter%hen = hen
302 IF (PRESENT(zeta)) xtb_parameter%zeta = zeta
303 IF (PRESENT(chmax)) xtb_parameter%chmax = chmax
304
305 END SUBROUTINE set_xtb_atom_param
306
307! **************************************************************************************************
308!> \brief ...
309!> \param xtb_parameter ...
310!> \param subsys_section ...
311! **************************************************************************************************
312 SUBROUTINE write_xtb_atom_param(xtb_parameter, subsys_section)
313
314 TYPE(xtb_atom_type), POINTER :: xtb_parameter
315 TYPE(section_vals_type), POINTER :: subsys_section
316
317 CHARACTER(LEN=default_string_length) :: aname, bb
318 INTEGER :: i, io_unit, m, natorb, nshell
319 INTEGER, DIMENSION(5) :: lval, nval, occupation
320 LOGICAL :: defined
321 REAL(dp) :: zeff
322 REAL(kind=dp) :: alpha, en, eta, xgamma, zneff
323 REAL(kind=dp), DIMENSION(5) :: hen, kappa, kpoly, zeta
324 TYPE(cp_logger_type), POINTER :: logger
325
326 NULLIFY (logger)
327 logger => cp_get_default_logger()
328 IF (ASSOCIATED(xtb_parameter) .AND. &
329 btest(cp_print_key_should_output(logger%iter_info, subsys_section, &
330 "PRINT%KINDS/POTENTIAL"), cp_p_file)) THEN
331
332 io_unit = cp_print_key_unit_nr(logger, subsys_section, "PRINT%KINDS", &
333 extension=".Log")
334
335 IF (io_unit > 0) THEN
336 CALL get_xtb_atom_param(xtb_parameter, aname=aname, defined=defined, zeff=zeff, natorb=natorb)
337 CALL get_xtb_atom_param(xtb_parameter, nshell=nshell, lval=lval, nval=nval, occupation=occupation)
338 CALL get_xtb_atom_param(xtb_parameter, kpoly=kpoly, kappa=kappa, hen=hen, zeta=zeta)
339 CALL get_xtb_atom_param(xtb_parameter, electronegativity=en, xgamma=xgamma, eta=eta, alpha=alpha, zneff=zneff)
340
341 bb = " "
342 WRITE (unit=io_unit, fmt="(/,A,T67,A14)") " xTB parameters: ", trim(aname)
343 IF (defined) THEN
344 m = 5 - nshell
345 WRITE (unit=io_unit, fmt="(T16,A,T71,F10.2)") "Effective core charge:", zeff
346 WRITE (unit=io_unit, fmt="(T16,A,T71,I10)") "Number of orbitals:", natorb
347 WRITE (unit=io_unit, fmt="(T16,A,T41,A,5(A4,I1,I2,A1))") "Basis set [nl]", bb(1:8*m), &
348 (" [", nval(i), lval(i), "]", i=1, nshell)
349 WRITE (unit=io_unit, fmt="(T16,A,T41,A,5F8.3)") "Slater Exponent", bb(1:8*m), (zeta(i), i=1, nshell)
350 WRITE (unit=io_unit, fmt="(T16,A,T41,A,5I8)") "Ref. occupation", bb(1:8*m), (occupation(i), i=1, nshell)
351 WRITE (unit=io_unit, fmt="(T16,A,T41,A,5F8.3)") "Energy levels [au]", bb(1:8*m), (hen(i), i=1, nshell)
352 WRITE (unit=io_unit, fmt="(T16,A,T41,A,5F8.3)") "Kpoly", bb(1:8*m), (kpoly(i), i=1, nshell)
353 WRITE (unit=io_unit, fmt="(T16,A,T71,F10.3)") "Electronegativity", en
354 WRITE (unit=io_unit, fmt="(T16,A,T71,F10.3)") "Mataga-Nishimoto constant (eta)", eta
355 WRITE (unit=io_unit, fmt="(T16,A,T41,A,5F8.3)") "Mataga-Nishimoto scaling kappa", bb(1:8*m), (kappa(i), i=1, nshell)
356 WRITE (unit=io_unit, fmt="(T16,A,T71,F10.3)") "3rd Order constant", xgamma
357 WRITE (unit=io_unit, fmt="(T16,A,T61,2F10.3)") "Repulsion potential [Z,alpha]", zneff, alpha
358 ELSE
359 WRITE (unit=io_unit, fmt="(T55,A)") "Parameters are not defined"
360 END IF
361 END IF
362 CALL cp_print_key_finished_output(io_unit, logger, subsys_section, "PRINT%KINDS")
363 END IF
364
365 END SUBROUTINE write_xtb_atom_param
366
367END MODULE xtb_types
368
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:803
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1013
cp_output_handling::cp_p_file
integer, parameter, public cp_p_file
Definition cp_output_handling.F:103
cp_output_handling::cp_print_key_should_output
integer function, public cp_print_key_should_output(iteration_info, basis_section, print_key_path, used_print_key, first_time)
returns what should be done with the given property if btest(res,cp_p_store) then the property should...
Definition cp_output_handling.F:345
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
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
xtb_types
Definition of the xTB parameter types.
Definition xtb_types.F:20
xtb_types::allocate_xtb_atom_param
subroutine, public allocate_xtb_atom_param(xtb_parameter)
...
Definition xtb_types.F:90
xtb_types::get_xtb_atom_param
subroutine, public get_xtb_atom_param(xtb_parameter, symbol, aname, typ, defined, z, zeff, natorb, lmax, nao, lao, rcut, rcov, kx, eta, xgamma, alpha, zneff, nshell, nval, lval, kpoly, kappa, hen, zeta, occupation, electronegativity, chmax)
...
Definition xtb_types.F:175
xtb_types::deallocate_xtb_atom_param
subroutine, public deallocate_xtb_atom_param(xtb_parameter)
...
Definition xtb_types.F:133
xtb_types::set_xtb_atom_param
subroutine, public set_xtb_atom_param(xtb_parameter, aname, typ, defined, z, zeff, natorb, lmax, nao, lao, rcut, rcov, kx, eta, xgamma, alpha, zneff, nshell, nval, lval, kpoly, kappa, hen, zeta, electronegativity, occupation, chmax)
...
Definition xtb_types.F:258
xtb_types::write_xtb_atom_param
subroutine, public write_xtb_atom_param(xtb_parameter, subsys_section)
...
Definition xtb_types.F:313
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:126
xtb_types::xtb_atom_type
Definition xtb_types.F:42