Line data Source code
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 Calculation of band structures
10 : !> \par History
11 : !> 2015.06 created [JGH]
12 : !> \author JGH
13 : ! **************************************************************************************************
14 : MODULE qs_band_structure
15 : USE cell_types, ONLY: cell_type
16 : USE cp_blacs_env, ONLY: cp_blacs_env_type
17 : USE cp_control_types, ONLY: dft_control_type
18 : USE cp_dbcsr_api, ONLY: dbcsr_p_type
19 : USE cp_files, ONLY: close_file,&
20 : open_file
21 : USE cp_log_handling, ONLY: cp_logger_get_default_io_unit
22 : USE cp_parser_methods, ONLY: read_float_object
23 : USE input_section_types, ONLY: section_vals_get,&
24 : section_vals_get_subs_vals,&
25 : section_vals_type,&
26 : section_vals_val_get
27 : USE kinds, ONLY: default_string_length,&
28 : dp,&
29 : max_line_length
30 : USE kpoint_methods, ONLY: kpoint_env_initialize,&
31 : kpoint_init_cell_index,&
32 : kpoint_initialize_mo_set,&
33 : kpoint_initialize_mos
34 : USE kpoint_types, ONLY: get_kpoint_info,&
35 : kpoint_create,&
36 : kpoint_env_type,&
37 : kpoint_release,&
38 : kpoint_sym_create,&
39 : kpoint_type
40 : USE machine, ONLY: m_walltime
41 : USE mathconstants, ONLY: twopi
42 : USE message_passing, ONLY: mp_para_env_type
43 : USE physcon, ONLY: angstrom,&
44 : evolt
45 : USE qs_environment_types, ONLY: get_qs_env,&
46 : qs_env_release,&
47 : qs_environment_type
48 : USE qs_gamma2kp, ONLY: create_kp_from_gamma
49 : USE qs_mo_types, ONLY: get_mo_set
50 : USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
51 : USE qs_scf_diagonalization, ONLY: do_general_diag_kp
52 : USE qs_scf_types, ONLY: qs_scf_env_type
53 : USE scf_control_types, ONLY: scf_control_type
54 : USE string_utilities, ONLY: uppercase
55 : #include "./base/base_uses.f90"
56 :
57 : IMPLICIT NONE
58 :
59 : PRIVATE
60 :
61 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_band_structure'
62 :
63 : PUBLIC :: calculate_band_structure, calculate_kp_orbitals, calculate_kpoints_for_bs
64 :
65 : ! **************************************************************************************************
66 :
67 : CONTAINS
68 :
69 : ! **************************************************************************************************
70 : !> \brief Main routine for band structure calculation
71 : !> \param qs_env ...
72 : !> \author JGH
73 : ! **************************************************************************************************
74 51410 : SUBROUTINE calculate_band_structure(qs_env)
75 : TYPE(qs_environment_type), POINTER :: qs_env
76 :
77 : LOGICAL :: do_kpoints, explicit
78 : TYPE(section_vals_type), POINTER :: bs_input
79 :
80 25705 : bs_input => section_vals_get_subs_vals(qs_env%input, "DFT%PRINT%BAND_STRUCTURE")
81 25705 : CALL section_vals_get(bs_input, explicit=explicit)
82 25705 : IF (explicit) THEN
83 8 : CALL get_qs_env(qs_env, do_kpoints=do_kpoints)
84 8 : IF (do_kpoints) THEN
85 6 : CALL do_calculate_band_structure(qs_env)
86 : ELSE
87 : BLOCK
88 : TYPE(qs_environment_type), POINTER :: qs_env_kp
89 2 : CALL create_kp_from_gamma(qs_env, qs_env_kp)
90 2 : CALL do_calculate_band_structure(qs_env_kp)
91 2 : CALL qs_env_release(qs_env_kp)
92 2 : DEALLOCATE (qs_env_kp)
93 : END BLOCK
94 : END IF
95 : END IF
96 :
97 25705 : END SUBROUTINE calculate_band_structure
98 :
99 : ! **************************************************************************************************
100 : !> \brief band structure calculation
101 : !> \param qs_env ...
102 : !> \author JGH
103 : ! **************************************************************************************************
104 16 : SUBROUTINE do_calculate_band_structure(qs_env)
105 : TYPE(qs_environment_type), POINTER :: qs_env
106 :
107 : CHARACTER(LEN=default_string_length) :: filename, ustr
108 : CHARACTER(LEN=default_string_length), &
109 8 : DIMENSION(:), POINTER :: spname, strptr
110 : CHARACTER(LEN=max_line_length) :: error_message
111 : INTEGER :: bs_data_unit, i, i_rep, ik, ikk, ikpgr, &
112 : imo, ip, ispin, n_ptr, n_rep, nadd, &
113 : nkp, nmo, npline, npoints, nspins, &
114 : unit_nr
115 : INTEGER, DIMENSION(2) :: kp_range
116 : LOGICAL :: explicit, io_default, my_kpgrp
117 : REAL(KIND=dp) :: t1, t2
118 : REAL(KIND=dp), DIMENSION(3) :: kpptr
119 : REAL(KIND=dp), DIMENSION(3, 3) :: cart_hmat
120 8 : REAL(KIND=dp), DIMENSION(:), POINTER :: eigenvalues, eigval, occnum, &
121 8 : occupation_numbers, wkp
122 8 : REAL(kind=dp), DIMENSION(:, :), POINTER :: kpgeneral, kspecial, xkp
123 : TYPE(cell_type), POINTER :: cell
124 : TYPE(dft_control_type), POINTER :: dft_control
125 : TYPE(kpoint_env_type), POINTER :: kp
126 : TYPE(kpoint_type), POINTER :: kpoint
127 : TYPE(mp_para_env_type), POINTER :: para_env
128 : TYPE(section_vals_type), POINTER :: bs_input, kpset
129 :
130 16 : bs_input => section_vals_get_subs_vals(qs_env%input, "DFT%PRINT%BAND_STRUCTURE")
131 8 : CALL section_vals_get(bs_input, explicit=explicit)
132 8 : IF (explicit) THEN
133 8 : CALL section_vals_val_get(bs_input, "FILE_NAME", c_val=filename)
134 8 : CALL section_vals_val_get(bs_input, "ADDED_MOS", i_val=nadd)
135 8 : unit_nr = cp_logger_get_default_io_unit()
136 8 : CALL get_qs_env(qs_env=qs_env, para_env=para_env)
137 8 : CALL get_qs_env(qs_env, cell=cell)
138 104 : cart_hmat(:, :) = cell%hmat(:, :)
139 8 : IF (cell%input_cell_canonicalized) cart_hmat(:, :) = cell%input_hmat(:, :)
140 8 : kpset => section_vals_get_subs_vals(bs_input, "KPOINT_SET")
141 8 : CALL section_vals_get(kpset, n_repetition=n_rep)
142 8 : IF (unit_nr > 0) THEN
143 4 : WRITE (unit_nr, FMT="(/,T2,A)") "KPOINTS| Band Structure Calculation"
144 4 : WRITE (unit_nr, FMT="(T2,A,T71,I10)") "KPOINTS| Number of k-point sets", n_rep
145 4 : IF (nadd /= 0) THEN
146 1 : WRITE (unit_nr, FMT="(T2,A,T71,I10)") "KPOINTS| Number of added MOs/bands", nadd
147 : END IF
148 : END IF
149 8 : IF (filename == "") THEN
150 : ! use standard output file
151 2 : bs_data_unit = unit_nr
152 2 : io_default = .TRUE.
153 : ELSE
154 6 : io_default = .FALSE.
155 6 : IF (para_env%is_source()) THEN
156 : CALL open_file(filename, unit_number=bs_data_unit, file_status="UNKNOWN", file_action="WRITE", &
157 3 : file_position="APPEND")
158 : ELSE
159 3 : bs_data_unit = -1
160 : END IF
161 : END IF
162 18 : DO i_rep = 1, n_rep
163 10 : t1 = m_walltime()
164 10 : CALL section_vals_val_get(kpset, "NPOINTS", i_rep_section=i_rep, i_val=npline)
165 10 : CALL section_vals_val_get(kpset, "UNITS", i_rep_section=i_rep, c_val=ustr)
166 10 : CALL uppercase(ustr)
167 10 : CALL section_vals_val_get(kpset, "SPECIAL_POINT", i_rep_section=i_rep, n_rep_val=n_ptr)
168 30 : ALLOCATE (kspecial(3, n_ptr))
169 30 : ALLOCATE (spname(n_ptr))
170 30 : DO ip = 1, n_ptr
171 20 : CALL section_vals_val_get(kpset, "SPECIAL_POINT", i_rep_section=i_rep, i_rep_val=ip, c_vals=strptr)
172 20 : IF (SIZE(strptr(:), 1) == 4) THEN
173 6 : spname(ip) = strptr(1)
174 24 : DO i = 1, 3
175 18 : CALL read_float_object(strptr(i + 1), kpptr(i), error_message)
176 24 : IF (LEN_TRIM(error_message) > 0) CPABORT(TRIM(error_message))
177 : END DO
178 14 : ELSE IF (SIZE(strptr(:), 1) == 3) THEN
179 14 : spname(ip) = "not specified"
180 56 : DO i = 1, 3
181 42 : CALL read_float_object(strptr(i), kpptr(i), error_message)
182 56 : IF (LEN_TRIM(error_message) > 0) CPABORT(TRIM(error_message))
183 : END DO
184 : ELSE
185 0 : CPABORT("Input SPECIAL_POINT invalid")
186 : END IF
187 10 : SELECT CASE (ustr)
188 : CASE ("B_VECTOR")
189 48 : kspecial(1:3, ip) = kpptr(1:3)
190 : CASE ("CART_ANGSTROM")
191 : kspecial(1:3, ip) = (kpptr(1)*cart_hmat(1, 1:3) + &
192 : kpptr(2)*cart_hmat(2, 1:3) + &
193 0 : kpptr(3)*cart_hmat(3, 1:3))/twopi*angstrom
194 : CASE ("CART_BOHR")
195 : kspecial(1:3, ip) = (kpptr(1)*cart_hmat(1, 1:3) + &
196 : kpptr(2)*cart_hmat(2, 1:3) + &
197 32 : kpptr(3)*cart_hmat(3, 1:3))/twopi
198 : CASE DEFAULT
199 20 : CPABORT("Unknown unit <"//TRIM(ustr)//"> specified for k-point definition")
200 : END SELECT
201 : END DO
202 10 : npoints = (n_ptr - 1)*npline + 1
203 10 : CPASSERT(npoints >= 1)
204 :
205 : ! Initialize environment and calculate MOs
206 30 : ALLOCATE (kpgeneral(3, npoints))
207 70 : kpgeneral(1:3, 1) = kspecial(1:3, 1)
208 10 : ikk = 1
209 20 : DO ik = 2, n_ptr
210 100 : DO ip = 1, npline
211 80 : ikk = ikk + 1
212 : kpgeneral(1:3, ikk) = kspecial(1:3, ik - 1) + &
213 : REAL(ip, KIND=dp)/REAL(npline, KIND=dp)* &
214 570 : (kspecial(1:3, ik) - kspecial(1:3, ik - 1))
215 : END DO
216 : END DO
217 10 : NULLIFY (kpoint)
218 10 : CALL calculate_kp_orbitals(qs_env, kpoint, "GENERAL", nadd, kpgeneral=kpgeneral)
219 10 : DEALLOCATE (kpgeneral)
220 :
221 10 : CALL get_qs_env(qs_env, dft_control=dft_control)
222 10 : nspins = dft_control%nspins
223 10 : kp => kpoint%kp_env(1)%kpoint_env
224 10 : CALL get_mo_set(kp%mos(1, 1), nmo=nmo)
225 40 : ALLOCATE (eigval(nmo), occnum(nmo))
226 10 : CALL get_kpoint_info(kpoint, nkp=nkp, kp_range=kp_range, xkp=xkp, wkp=wkp)
227 :
228 10 : IF (unit_nr > 0) THEN
229 : WRITE (UNIT=unit_nr, FMT="(T2,A,I4,T71,I10)") &
230 5 : "KPOINTS| Number of k-points in set ", i_rep, npoints
231 : WRITE (UNIT=unit_nr, FMT="(T2,A)") &
232 5 : "KPOINTS| In units of b-vector [2pi/Bohr]"
233 15 : DO ip = 1, n_ptr
234 : WRITE (UNIT=unit_nr, FMT="(T2,A,I5,1X,A11,3(1X,F12.6))") &
235 45 : "KPOINTS| Special point ", ip, ADJUSTL(TRIM(spname(ip))), kspecial(1:3, ip)
236 : END DO
237 : END IF
238 10 : IF (bs_data_unit > 0 .AND. (bs_data_unit /= unit_nr)) THEN
239 : WRITE (UNIT=bs_data_unit, FMT="(4(A,I0),A)") &
240 4 : "# Set ", i_rep, ": ", n_ptr, " special points, ", npoints, " k-points, ", nmo, " bands"
241 13 : DO ip = 1, n_ptr
242 : WRITE (UNIT=bs_data_unit, FMT="(A,I0,T20,T24,3(1X,F14.8),2X,A)") &
243 40 : "# Special point ", ip, kspecial(1:3, ip), ADJUSTL(TRIM(spname(ip)))
244 : END DO
245 : END IF
246 :
247 100 : DO ik = 1, nkp
248 90 : my_kpgrp = (ik >= kp_range(1) .AND. ik <= kp_range(2))
249 190 : DO ispin = 1, nspins
250 90 : IF (my_kpgrp) THEN
251 90 : ikpgr = ik - kp_range(1) + 1
252 90 : kp => kpoint%kp_env(ikpgr)%kpoint_env
253 90 : CALL get_mo_set(kp%mos(1, ispin), eigenvalues=eigenvalues, occupation_numbers=occupation_numbers)
254 3370 : eigval(1:nmo) = eigenvalues(1:nmo)
255 3370 : occnum(1:nmo) = occupation_numbers(1:nmo)
256 : ELSE
257 0 : eigval(1:nmo) = 0.0_dp
258 0 : occnum(1:nmo) = 0.0_dp
259 : END IF
260 3370 : CALL kpoint%para_env_inter_kp%sum(eigval)
261 3370 : CALL kpoint%para_env_inter_kp%sum(occnum)
262 180 : IF (bs_data_unit > 0) THEN
263 : WRITE (UNIT=bs_data_unit, FMT="(A,I0,T15,A,I0,A,T24,3(1X,F14.8),3X,F14.8)") &
264 180 : "# Point ", ik, " Spin ", ispin, ":", xkp(1:3, ik), wkp(ik)
265 : WRITE (UNIT=bs_data_unit, FMT="(A)") &
266 45 : "# Band Energy [eV] Occupation"
267 865 : DO imo = 1, nmo
268 : WRITE (UNIT=bs_data_unit, FMT="(T2,I7,2(1X,F14.8))") &
269 865 : imo, eigval(imo)*evolt, occnum(imo)
270 : END DO
271 : END IF
272 : END DO
273 : END DO
274 :
275 10 : DEALLOCATE (kspecial, spname)
276 10 : DEALLOCATE (eigval, occnum)
277 10 : CALL kpoint_release(kpoint)
278 10 : t2 = m_walltime()
279 48 : IF (unit_nr > 0) THEN
280 5 : WRITE (UNIT=unit_nr, FMT="(T2,A,T67,F14.3)") "KPOINTS| Time for k-point line ", t2 - t1
281 : END IF
282 :
283 : END DO
284 :
285 : ! Close output files
286 8 : IF (.NOT. io_default) THEN
287 6 : IF (para_env%is_source()) CALL close_file(bs_data_unit)
288 : END IF
289 :
290 : END IF
291 :
292 8 : END SUBROUTINE do_calculate_band_structure
293 :
294 : ! **************************************************************************************************
295 : !> \brief diagonalize KS matrices at a set of kpoints
296 : !> \param qs_env ...
297 : !> \param kpoint ...
298 : !> \param scheme ...
299 : !> \param nadd ...
300 : !> \param mp_grid ...
301 : !> \param kpgeneral ...
302 : !> \param group_size_ext ...
303 : !> \param kp_shift ...
304 : !> \param gamma_centered ...
305 : !> \author JGH
306 : ! **************************************************************************************************
307 10 : SUBROUTINE calculate_kp_orbitals(qs_env, kpoint, scheme, nadd, mp_grid, kpgeneral, group_size_ext, &
308 : kp_shift, gamma_centered)
309 : TYPE(qs_environment_type), POINTER :: qs_env
310 : TYPE(kpoint_type), POINTER :: kpoint
311 : CHARACTER(LEN=*), INTENT(IN) :: scheme
312 : INTEGER, INTENT(IN) :: nadd
313 : INTEGER, DIMENSION(3), INTENT(IN), OPTIONAL :: mp_grid
314 : REAL(KIND=dp), DIMENSION(:, :), INTENT(IN), &
315 : OPTIONAL :: kpgeneral
316 : INTEGER, INTENT(IN), OPTIONAL :: group_size_ext
317 : REAL(KIND=dp), DIMENSION(3), INTENT(IN), OPTIONAL :: kp_shift
318 : LOGICAL, INTENT(IN), OPTIONAL :: gamma_centered
319 :
320 : LOGICAL :: diis_step
321 : TYPE(cp_blacs_env_type), POINTER :: blacs_env
322 10 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_s
323 : TYPE(dft_control_type), POINTER :: dft_control
324 : TYPE(mp_para_env_type), POINTER :: para_env
325 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
326 10 : POINTER :: sab_nl
327 : TYPE(qs_scf_env_type), POINTER :: scf_env
328 : TYPE(scf_control_type), POINTER :: scf_control
329 :
330 : CALL calculate_kpoints_for_bs(kpoint, scheme, group_size_ext, mp_grid, kpgeneral, &
331 10 : kp_shift, gamma_centered)
332 :
333 10 : CALL get_qs_env(qs_env=qs_env, para_env=para_env, blacs_env=blacs_env)
334 10 : CALL kpoint_env_initialize(kpoint, para_env, blacs_env)
335 :
336 10 : CALL kpoint_initialize_mos(kpoint, qs_env%mos, nadd)
337 10 : CALL kpoint_initialize_mo_set(kpoint)
338 :
339 10 : CALL get_qs_env(qs_env, sab_kp=sab_nl, dft_control=dft_control)
340 10 : CALL kpoint_init_cell_index(kpoint, sab_nl, para_env, dft_control%nimages)
341 :
342 : CALL get_qs_env(qs_env, matrix_ks_kp=matrix_ks, matrix_s_kp=matrix_s, &
343 10 : scf_env=scf_env, scf_control=scf_control)
344 10 : CALL do_general_diag_kp(matrix_ks, matrix_s, kpoint, scf_env, scf_control, .FALSE., diis_step)
345 :
346 10 : END SUBROUTINE calculate_kp_orbitals
347 :
348 : ! **************************************************************************************************
349 : !> \brief ...
350 : !> \param kpoint ...
351 : !> \param scheme ...
352 : !> \param group_size_ext ...
353 : !> \param mp_grid ...
354 : !> \param kpgeneral ...
355 : !> \param kp_shift ...
356 : !> \param gamma_centered ...
357 : ! **************************************************************************************************
358 42 : SUBROUTINE calculate_kpoints_for_bs(kpoint, scheme, group_size_ext, mp_grid, kpgeneral, &
359 : kp_shift, gamma_centered)
360 :
361 : TYPE(kpoint_type), POINTER :: kpoint
362 : CHARACTER(LEN=*), INTENT(IN) :: scheme
363 : INTEGER, INTENT(IN), OPTIONAL :: group_size_ext
364 : INTEGER, DIMENSION(3), INTENT(IN), OPTIONAL :: mp_grid
365 : REAL(KIND=dp), DIMENSION(:, :), INTENT(IN), &
366 : OPTIONAL :: kpgeneral
367 : REAL(KIND=dp), DIMENSION(3), INTENT(IN), OPTIONAL :: kp_shift
368 : LOGICAL, INTENT(IN), OPTIONAL :: gamma_centered
369 :
370 : INTEGER :: i, idim, ix, iy, iz, npoints
371 : INTEGER, DIMENSION(3) :: ik
372 : LOGICAL :: gamma_mesh
373 : REAL(KIND=dp), DIMENSION(3) :: kpt_latt, shift
374 :
375 58 : CPASSERT(.NOT. ASSOCIATED(kpoint))
376 :
377 58 : CALL kpoint_create(kpoint)
378 :
379 58 : IF (PRESENT(kp_shift)) THEN
380 0 : shift = kp_shift
381 : ELSE
382 58 : shift = 0.0_dp
383 : END IF
384 58 : IF (PRESENT(gamma_centered)) THEN
385 0 : gamma_mesh = gamma_centered
386 : ELSE
387 : gamma_mesh = .FALSE.
388 : END IF
389 :
390 58 : kpoint%kp_scheme = scheme
391 58 : kpoint%symmetry = .FALSE.
392 58 : kpoint%verbose = .FALSE.
393 58 : kpoint%full_grid = .FALSE.
394 58 : kpoint%use_real_wfn = .FALSE.
395 58 : kpoint%gamma_centered = gamma_mesh
396 232 : kpoint%kp_shift = shift
397 58 : kpoint%eps_geo = 1.e-6_dp
398 58 : IF (PRESENT(group_size_ext)) THEN
399 48 : kpoint%parallel_group_size = group_size_ext
400 : ELSE
401 10 : kpoint%parallel_group_size = -1
402 : END IF
403 0 : SELECT CASE (scheme)
404 : CASE ("GAMMA")
405 0 : kpoint%nkp = 1
406 0 : ALLOCATE (kpoint%xkp(3, 1), kpoint%wkp(1))
407 0 : kpoint%xkp(1:3, 1) = 0.0_dp
408 0 : kpoint%wkp(1) = 1.0_dp
409 0 : kpoint%symmetry = .TRUE.
410 0 : ALLOCATE (kpoint%kp_sym(1))
411 0 : NULLIFY (kpoint%kp_sym(1)%kpoint_sym)
412 0 : CALL kpoint_sym_create(kpoint%kp_sym(1)%kpoint_sym)
413 : CASE ("MONKHORST-PACK", "MACDONALD")
414 16 : CPASSERT(PRESENT(mp_grid))
415 16 : npoints = mp_grid(1)*mp_grid(2)*mp_grid(3)
416 64 : kpoint%nkp_grid(1:3) = mp_grid(1:3)
417 16 : kpoint%full_grid = .TRUE.
418 16 : kpoint%nkp = npoints
419 80 : ALLOCATE (kpoint%xkp(3, npoints), kpoint%wkp(npoints))
420 32 : kpoint%wkp(:) = 1._dp/REAL(npoints, KIND=dp)
421 : i = 0
422 32 : DO ix = 1, mp_grid(1)
423 48 : DO iy = 1, mp_grid(2)
424 48 : DO iz = 1, mp_grid(3)
425 16 : i = i + 1
426 64 : ik = [ix, iy, iz]
427 64 : DO idim = 1, 3
428 64 : IF (gamma_mesh .AND. MOD(mp_grid(idim), 2) == 0) THEN
429 : kpt_latt(idim) = REAL(2*ik(idim) - mp_grid(idim), KIND=dp)/ &
430 0 : (2._dp*REAL(mp_grid(idim), KIND=dp))
431 : ELSE
432 : kpt_latt(idim) = REAL(2*ik(idim) - mp_grid(idim) - 1, KIND=dp)/ &
433 48 : (2._dp*REAL(mp_grid(idim), KIND=dp))
434 : END IF
435 : END DO
436 80 : kpoint%xkp(1:3, i) = kpt_latt(1:3) + shift(1:3)
437 : END DO
438 : END DO
439 : END DO
440 : ! default: no symmetry settings
441 64 : ALLOCATE (kpoint%kp_sym(kpoint%nkp))
442 32 : DO i = 1, kpoint%nkp
443 16 : NULLIFY (kpoint%kp_sym(i)%kpoint_sym)
444 32 : CALL kpoint_sym_create(kpoint%kp_sym(i)%kpoint_sym)
445 : END DO
446 : CASE ("GENERAL")
447 42 : CPASSERT(PRESENT(kpgeneral))
448 42 : npoints = SIZE(kpgeneral, 2)
449 42 : kpoint%nkp = npoints
450 210 : ALLOCATE (kpoint%xkp(3, npoints), kpoint%wkp(npoints))
451 372 : kpoint%wkp(:) = 1._dp/REAL(npoints, KIND=dp)
452 1362 : kpoint%xkp(1:3, 1:npoints) = kpgeneral(1:3, 1:npoints)
453 : ! default: no symmetry settings
454 456 : ALLOCATE (kpoint%kp_sym(kpoint%nkp))
455 372 : DO i = 1, kpoint%nkp
456 330 : NULLIFY (kpoint%kp_sym(i)%kpoint_sym)
457 372 : CALL kpoint_sym_create(kpoint%kp_sym(i)%kpoint_sym)
458 : END DO
459 : CASE DEFAULT
460 58 : CPABORT("Unknown kpoint scheme requested")
461 : END SELECT
462 :
463 58 : END SUBROUTINE calculate_kpoints_for_bs
464 :
465 : END MODULE qs_band_structure
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