(git:b279b6b)
xtb_types.F
Go to the documentation of this file.
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 ! **************************************************************************************************
20 MODULE 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 
83 CONTAINS
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 
367 END 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