Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Types and basic routines needed for a kpoint calculation
10 : !> \par History
11 : !> 2014.07 created [JGH]
12 : !> 2014.11 unified k-point and gamma-point code [Ole Schuett]
13 : !> \author JGH
14 : ! **************************************************************************************************
15 : MODULE kpoint_types
16 : USE cp_blacs_env, ONLY: cp_blacs_env_release,&
17 : cp_blacs_env_type
18 : USE cp_fm_types, ONLY: cp_fm_release,&
19 : cp_fm_type
20 : USE cp_log_handling, ONLY: cp_get_default_logger,&
21 : cp_logger_type
22 : USE cp_output_handling, ONLY: cp_print_key_finished_output,&
23 : cp_print_key_unit_nr
24 : USE input_cp2k_kpoints, ONLY: use_complex_wfn,&
25 : use_real_wfn
26 : USE input_section_types, ONLY: section_vals_get,&
27 : section_vals_type,&
28 : section_vals_val_get
29 : USE kinds, ONLY: default_string_length,&
30 : dp
31 : USE mathconstants, ONLY: twopi
32 : USE message_passing, ONLY: mp_para_env_release,&
33 : mp_para_env_type
34 : USE physcon, ONLY: angstrom
35 : USE qs_diis_types, ONLY: qs_diis_b_release_kp,&
36 : qs_diis_buffer_type_kp
37 : USE qs_matrix_pools, ONLY: mpools_release,&
38 : qs_matrix_pools_type
39 : USE qs_mo_types, ONLY: deallocate_mo_set,&
40 : mo_set_type
41 : USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
42 : USE string_utilities, ONLY: uppercase
43 : #include "./base/base_uses.f90"
44 :
45 : IMPLICIT NONE
46 :
47 : PRIVATE
48 :
49 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'kpoint_types'
50 :
51 : PUBLIC :: kpoint_type
52 : PUBLIC :: kpoint_create, kpoint_release, get_kpoint_info, set_kpoint_info
53 : PUBLIC :: read_kpoint_section, write_kpoint_info
54 : PUBLIC :: kpoint_env_type, kpoint_env_p_type
55 : PUBLIC :: kpoint_env_create, get_kpoint_env
56 : PUBLIC :: kind_rotmat_type
57 : PUBLIC :: kpoint_sym_type
58 : PUBLIC :: kpoint_sym_create
59 :
60 : ! **************************************************************************************************
61 : !> \brief Keeps information about a specific k-point
62 : !> \param nkpoint the kpoint index
63 : !> \param wkp weight of this kpoint
64 : !> \param xkp kpoint coordinates in units of b-vector
65 : !> \param is_local if this kpoint is calculated on a single thread
66 : !> \param mos associated MOs (r/i,spin)
67 : !> \param pmat associated density matrix (r/i,spin)
68 : !> \param wmat associated energy weighted density matrix (r/i,spin)
69 : !> \param smat associated overlap matrix (for ADMM) (r/i,spin)
70 : !> \param amat associated ADMM basis projection matrix (r/i,spin)
71 : !> \author JGH
72 : ! **************************************************************************************************
73 : TYPE kpoint_env_type
74 : INTEGER :: nkpoint = -1
75 : REAL(KIND=dp) :: wkp = 0.0_dp
76 : REAL(KIND=dp), DIMENSION(3) :: xkp = 0.0_dp
77 : LOGICAL :: is_local = .FALSE.
78 : TYPE(mo_set_type), DIMENSION(:, :), POINTER :: mos => NULL()
79 : TYPE(cp_fm_type), DIMENSION(:, :), POINTER :: pmat => NULL()
80 : TYPE(cp_fm_type), DIMENSION(:, :), POINTER :: wmat => NULL()
81 : TYPE(cp_fm_type), DIMENSION(:, :), POINTER :: smat => NULL()
82 : TYPE(cp_fm_type), DIMENSION(:, :), POINTER :: amat => NULL()
83 : END TYPE kpoint_env_type
84 :
85 : TYPE kpoint_env_p_type
86 : TYPE(kpoint_env_type), POINTER :: kpoint_env => NULL()
87 : END TYPE kpoint_env_p_type
88 :
89 : ! **************************************************************************************************
90 : !> \brief Rotation matrices for basis sets
91 : !> \param rmat atom basis function rotation matrix
92 : !> \author JGH
93 : ! **************************************************************************************************
94 : TYPE kind_rotmat_type
95 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: rmat => NULL()
96 : END TYPE kind_rotmat_type
97 :
98 : ! **************************************************************************************************
99 : !> \brief Keeps symmetry information about a specific k-point
100 : !> \param apply_symmetry ...
101 : !> \param nwght kpoint multiplicity
102 : !> \param xkp kpoint coordinates
103 : !> \param rot rotation matrices
104 : !> \param f0 atom permutation
105 : !> \author JGH
106 : ! **************************************************************************************************
107 : TYPE kpoint_sym_type
108 : LOGICAL :: apply_symmetry = .FALSE.
109 : INTEGER :: nwght = -1
110 : INTEGER :: nwred = -1
111 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: xkp => NULL()
112 : REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: rot => NULL()
113 : INTEGER, DIMENSION(:), POINTER :: rotp => NULL()
114 : INTEGER, DIMENSION(:, :), POINTER :: f0 => NULL()
115 : END TYPE kpoint_sym_type
116 :
117 : TYPE kpoint_sym_p_type
118 : TYPE(kpoint_sym_type), POINTER :: kpoint_sym => NULL()
119 : END TYPE kpoint_sym_p_type
120 :
121 : ! **************************************************************************************************
122 : !> \brief Contains information about kpoints
123 : !> \par History
124 : !> 2014.07 created [JGH]
125 : !> \param kp_scheme [input] Type of kpoint grid
126 : !> \param nkp_grid [input] Grid points
127 : !> \param kp_shift [input] Shift of the grid
128 : !> \param use_real_wfn [input] real/complex wfn
129 : !> \param symmetry [input] use symmetry (atoms) to reduce kpoints
130 : !> \param full_grid [input] don't reduce kpoints at all
131 : !> \param verbose [input] more output information
132 : !> \param eps_geo [input] accuracy of atom symmetry detection
133 : !> \param parallel_group_size [input] kpoint group size
134 : !> \param nkp number of kpoints
135 : !> \param xkp kpoint coordinates
136 : !> \param wkp kpoint weights
137 : !> \param para_env 'global' parallel environment
138 : !> \param para_env_kp parallel environment of the kpoint calculation
139 : !> \param para_env_inter_kp parallel environment between kpoints
140 : !> \param iogrp this kpoint group has the IO processor
141 : !> \param nkp_groups number of kpoint groups
142 : !> \param kp_dist kpoints distribution on groups
143 : !> \param kp_range kpoints distribution for local processor
144 : !> \param blacs_env BLACS env for the kpoint group
145 : !> \param opmats Operator matrices
146 : !> \param kp_env Information for each kpoint
147 : !> \param mpools FM matrix pools for kpoint groups
148 : !> \author JGH
149 : ! **************************************************************************************************
150 : TYPE kpoint_type
151 : CHARACTER(LEN=default_string_length) :: kp_scheme = ""
152 : INTEGER, DIMENSION(3) :: nkp_grid = -1
153 : REAL(KIND=dp), DIMENSION(3) :: kp_shift = 0.0_dp
154 : LOGICAL :: use_real_wfn = .FALSE.
155 : LOGICAL :: symmetry = .FALSE.
156 : LOGICAL :: full_grid = .FALSE.
157 : LOGICAL :: verbose = .FALSE.
158 : REAL(KIND=dp) :: eps_geo = 0.0_dp
159 : INTEGER :: parallel_group_size = -1
160 : INTEGER :: nkp = -1
161 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: xkp => Null()
162 : REAL(KIND=dp), DIMENSION(:), POINTER :: wkp => Null()
163 : ! parallel environment
164 : TYPE(mp_para_env_type), POINTER :: para_env => Null()
165 : TYPE(cp_blacs_env_type), POINTER :: blacs_env_all => Null()
166 : TYPE(mp_para_env_type), POINTER :: para_env_kp => Null(), &
167 : para_env_inter_kp => Null()
168 : LOGICAL :: iogrp = .FALSE.
169 : INTEGER :: nkp_groups = -1
170 : INTEGER, DIMENSION(:, :), POINTER :: kp_dist => Null()
171 : INTEGER, DIMENSION(2) :: kp_range = -1
172 : TYPE(cp_blacs_env_type), POINTER :: blacs_env => Null()
173 : INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index => Null()
174 : INTEGER, DIMENSION(:, :), POINTER :: index_to_cell => Null()
175 : TYPE(neighbor_list_set_p_type), &
176 : DIMENSION(:), POINTER :: sab_nl => Null(), &
177 : sab_nl_nosym => Null()
178 : ! environment
179 : TYPE(kpoint_env_p_type), DIMENSION(:), &
180 : POINTER :: kp_env => Null()
181 : TYPE(kpoint_env_p_type), DIMENSION(:), &
182 : POINTER :: kp_aux_env => Null()
183 : ! symmetry
184 : TYPE(kpoint_sym_p_type), DIMENSION(:), &
185 : POINTER :: kp_sym => Null()
186 : INTEGER, DIMENSION(:), POINTER :: atype => Null()
187 : INTEGER, DIMENSION(:), POINTER :: ibrot => Null()
188 : TYPE(kind_rotmat_type), DIMENSION(:, :), &
189 : POINTER :: kind_rotmat => Null()
190 : ! pools
191 : TYPE(qs_matrix_pools_type), POINTER :: mpools => Null()
192 : TYPE(qs_diis_buffer_type_kp), POINTER :: scf_diis_buffer => Null()
193 : TYPE(qs_matrix_pools_type), POINTER :: mpools_aux_fit => Null()
194 : END TYPE kpoint_type
195 :
196 : ! **************************************************************************************************
197 :
198 : CONTAINS
199 :
200 : ! **************************************************************************************************
201 : !> \brief Create a kpoint environment
202 : !> \param kpoint All the kpoint information
203 : !> \author JGH
204 : ! **************************************************************************************************
205 7576 : SUBROUTINE kpoint_create(kpoint)
206 : TYPE(kpoint_type), POINTER :: kpoint
207 :
208 7576 : CPASSERT(.NOT. ASSOCIATED(kpoint))
209 :
210 83336 : ALLOCATE (kpoint)
211 :
212 7576 : kpoint%kp_scheme = ""
213 30304 : kpoint%nkp_grid = 0
214 30304 : kpoint%kp_shift = 0.0_dp
215 7576 : kpoint%symmetry = .FALSE.
216 7576 : kpoint%verbose = .FALSE.
217 7576 : kpoint%full_grid = .FALSE.
218 7576 : kpoint%use_real_wfn = .FALSE.
219 7576 : kpoint%eps_geo = 1.0e-6_dp
220 7576 : kpoint%parallel_group_size = -1
221 :
222 7576 : kpoint%nkp = 0
223 :
224 7576 : NULLIFY (kpoint%xkp, kpoint%wkp)
225 7576 : NULLIFY (kpoint%kp_dist)
226 :
227 7576 : NULLIFY (kpoint%para_env)
228 7576 : NULLIFY (kpoint%blacs_env_all)
229 7576 : NULLIFY (kpoint%para_env_kp, kpoint%para_env_inter_kp)
230 7576 : NULLIFY (kpoint%blacs_env)
231 7576 : kpoint%nkp_groups = 0
232 7576 : kpoint%iogrp = .FALSE.
233 22728 : kpoint%kp_range = 0
234 :
235 7576 : NULLIFY (kpoint%kp_env)
236 7576 : NULLIFY (kpoint%mpools)
237 :
238 7576 : ALLOCATE (kpoint%cell_to_index(0:0, 0:0, 0:0))
239 30304 : kpoint%cell_to_index(:, :, :) = 1
240 :
241 7576 : ALLOCATE (kpoint%index_to_cell(0:0, 0:0))
242 22728 : kpoint%index_to_cell(:, :) = 0
243 :
244 7576 : END SUBROUTINE kpoint_create
245 :
246 : ! **************************************************************************************************
247 : !> \brief Release a kpoint environment, deallocate all data
248 : !> \param kpoint The kpoint environment
249 : !> \author JGH
250 : ! **************************************************************************************************
251 7585 : SUBROUTINE kpoint_release(kpoint)
252 : TYPE(kpoint_type), POINTER :: kpoint
253 :
254 : INTEGER :: i, ik, j
255 :
256 7585 : IF (ASSOCIATED(kpoint)) THEN
257 :
258 7576 : IF (ASSOCIATED(kpoint%xkp)) THEN
259 318 : DEALLOCATE (kpoint%xkp)
260 : END IF
261 7576 : IF (ASSOCIATED(kpoint%wkp)) THEN
262 318 : DEALLOCATE (kpoint%wkp)
263 : END IF
264 7576 : IF (ASSOCIATED(kpoint%kp_dist)) THEN
265 228 : DEALLOCATE (kpoint%kp_dist)
266 : END IF
267 :
268 7576 : CALL mpools_release(kpoint%mpools)
269 7576 : CALL mpools_release(kpoint%mpools_aux_fit)
270 :
271 7576 : CALL cp_blacs_env_release(kpoint%blacs_env)
272 7576 : CALL cp_blacs_env_release(kpoint%blacs_env_all)
273 :
274 7576 : CALL mp_para_env_release(kpoint%para_env)
275 7576 : CALL mp_para_env_release(kpoint%para_env_kp)
276 7576 : CALL mp_para_env_release(kpoint%para_env_inter_kp)
277 :
278 7576 : IF (ASSOCIATED(kpoint%cell_to_index)) DEALLOCATE (kpoint%cell_to_index)
279 7576 : IF (ASSOCIATED(kpoint%index_to_cell)) DEALLOCATE (kpoint%index_to_cell)
280 :
281 7576 : IF (ASSOCIATED(kpoint%kp_env)) THEN
282 1704 : DO ik = 1, SIZE(kpoint%kp_env)
283 1704 : CALL kpoint_env_release(kpoint%kp_env(ik)%kpoint_env)
284 : END DO
285 228 : DEALLOCATE (kpoint%kp_env)
286 : END IF
287 :
288 7576 : IF (ASSOCIATED(kpoint%kp_aux_env)) THEN
289 244 : DO ik = 1, SIZE(kpoint%kp_aux_env)
290 244 : CALL kpoint_env_release(kpoint%kp_aux_env(ik)%kpoint_env)
291 : END DO
292 30 : DEALLOCATE (kpoint%kp_aux_env)
293 : END IF
294 :
295 7576 : IF (ASSOCIATED(kpoint%kp_sym)) THEN
296 13234 : DO ik = 1, SIZE(kpoint%kp_sym)
297 13234 : CALL kpoint_sym_release(kpoint%kp_sym(ik)%kpoint_sym)
298 : END DO
299 234 : DEALLOCATE (kpoint%kp_sym)
300 : END IF
301 :
302 7576 : IF (ASSOCIATED(kpoint%atype)) DEALLOCATE (kpoint%atype)
303 7576 : IF (ASSOCIATED(kpoint%ibrot)) DEALLOCATE (kpoint%ibrot)
304 :
305 7576 : IF (ASSOCIATED(kpoint%kind_rotmat)) THEN
306 48 : DO i = 1, SIZE(kpoint%kind_rotmat, 1)
307 48 : DO j = 1, SIZE(kpoint%kind_rotmat, 2)
308 0 : IF (ASSOCIATED(kpoint%kind_rotmat(i, j)%rmat)) THEN
309 0 : DEALLOCATE (kpoint%kind_rotmat(i, j)%rmat)
310 : END IF
311 : END DO
312 : END DO
313 48 : DEALLOCATE (kpoint%kind_rotmat)
314 : END IF
315 :
316 7576 : IF (ASSOCIATED(kpoint%scf_diis_buffer)) THEN
317 138 : CALL qs_diis_b_release_kp(kpoint%scf_diis_buffer)
318 138 : DEALLOCATE (kpoint%scf_diis_buffer)
319 : END IF
320 :
321 7576 : DEALLOCATE (kpoint)
322 :
323 : END IF
324 :
325 7585 : END SUBROUTINE kpoint_release
326 :
327 : ! **************************************************************************************************
328 : !> \brief Retrieve information from a kpoint environment
329 : !> \param kpoint The kpoint environment
330 : !> \param kp_scheme Type of kpoint grid
331 : !> \param nkp_grid Grid points
332 : !> \param kp_shift Shift of the grid
333 : !> \param symmetry use symmetry (atoms) to reduce kpoints
334 : !> \param verbose more output information
335 : !> \param full_grid don't reduce kpoints at all
336 : !> \param use_real_wfn real/complex wfn
337 : !> \param eps_geo accuracy of atom symmetry detection
338 : !> \param parallel_group_size kpoint group size
339 : !> \param kp_range kpoints distribution for local processor
340 : !> \param nkp number of kpoints
341 : !> \param xkp kpoint coordinates in units of b-vector
342 : !> \param wkp kpoint weights
343 : !> \param para_env 'global' parallel environment
344 : !> \param blacs_env_all BLACS env for the total environment
345 : !> \param para_env_kp parallel environment of the kpoint calculation
346 : !> \param para_env_inter_kp parallel environment between kpoints
347 : !> \param blacs_env BLACS env for the kpoint group
348 : !> \param kp_env Information for each kpoint
349 : !> \param kp_aux_env ...
350 : !> \param mpools FM matrix pools for kpoint groups
351 : !> \param iogrp this kpoint group has the IO processor
352 : !> \param nkp_groups number of kpoint groups
353 : !> \param kp_dist kpoints distribution on groups
354 : !> \param cell_to_index given a cell triple, returns the real space index
355 : !> \param index_to_cell ...
356 : !> \param sab_nl neighbourlist that defines real space matrices
357 : !> \param sab_nl_nosym neighbourlist that defines real space matrices, non-symmetric
358 : !> \author JGH
359 : ! **************************************************************************************************
360 1444741 : SUBROUTINE get_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, &
361 : full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, &
362 : para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, &
363 : kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, &
364 : sab_nl, sab_nl_nosym)
365 : TYPE(kpoint_type), INTENT(IN) :: kpoint
366 : CHARACTER(LEN=*), OPTIONAL :: kp_scheme
367 : INTEGER, DIMENSION(3), OPTIONAL :: nkp_grid
368 : REAL(KIND=dp), DIMENSION(3), OPTIONAL :: kp_shift
369 : LOGICAL, OPTIONAL :: symmetry, verbose, full_grid, &
370 : use_real_wfn
371 : REAL(KIND=dp), OPTIONAL :: eps_geo
372 : INTEGER, OPTIONAL :: parallel_group_size
373 : INTEGER, DIMENSION(2), OPTIONAL :: kp_range
374 : INTEGER, OPTIONAL :: nkp
375 : REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: xkp
376 : REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: wkp
377 : TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env
378 : TYPE(cp_blacs_env_type), OPTIONAL, POINTER :: blacs_env_all
379 : TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env_kp, para_env_inter_kp
380 : TYPE(cp_blacs_env_type), OPTIONAL, POINTER :: blacs_env
381 : TYPE(kpoint_env_p_type), DIMENSION(:), OPTIONAL, &
382 : POINTER :: kp_env, kp_aux_env
383 : TYPE(qs_matrix_pools_type), OPTIONAL, POINTER :: mpools
384 : LOGICAL, OPTIONAL :: iogrp
385 : INTEGER, OPTIONAL :: nkp_groups
386 : INTEGER, DIMENSION(:, :), OPTIONAL, POINTER :: kp_dist
387 : INTEGER, DIMENSION(:, :, :), OPTIONAL, POINTER :: cell_to_index
388 : INTEGER, DIMENSION(:, :), OPTIONAL, POINTER :: index_to_cell
389 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
390 : OPTIONAL, POINTER :: sab_nl, sab_nl_nosym
391 :
392 0 : IF (PRESENT(kp_scheme)) kp_scheme = kpoint%kp_scheme
393 1445409 : IF (PRESENT(nkp_grid)) nkp_grid = kpoint%nkp_grid
394 1444741 : IF (PRESENT(kp_shift)) kp_shift = kpoint%kp_shift
395 1444741 : IF (PRESENT(symmetry)) symmetry = kpoint%symmetry
396 1444741 : IF (PRESENT(verbose)) verbose = kpoint%verbose
397 1444741 : IF (PRESENT(full_grid)) full_grid = kpoint%full_grid
398 1444741 : IF (PRESENT(use_real_wfn)) use_real_wfn = kpoint%use_real_wfn
399 1444741 : IF (PRESENT(eps_geo)) eps_geo = kpoint%eps_geo
400 1444741 : IF (PRESENT(parallel_group_size)) parallel_group_size = kpoint%parallel_group_size
401 :
402 1444741 : IF (PRESENT(nkp)) nkp = kpoint%nkp
403 1444741 : IF (PRESENT(wkp)) wkp => kpoint%wkp
404 1444741 : IF (PRESENT(xkp)) xkp => kpoint%xkp
405 :
406 1444741 : IF (PRESENT(para_env)) para_env => kpoint%para_env
407 1444741 : IF (PRESENT(para_env_kp)) para_env_kp => kpoint%para_env_kp
408 1444741 : IF (PRESENT(para_env_inter_kp)) para_env_inter_kp => kpoint%para_env_inter_kp
409 1444741 : IF (PRESENT(blacs_env_all)) blacs_env_all => kpoint%blacs_env_all
410 1444741 : IF (PRESENT(blacs_env)) blacs_env => kpoint%blacs_env
411 :
412 1444741 : IF (PRESENT(iogrp)) iogrp = kpoint%iogrp
413 1498405 : IF (PRESENT(kp_range)) kp_range = kpoint%kp_range
414 1444741 : IF (PRESENT(nkp_groups)) nkp_groups = kpoint%nkp_groups
415 1444741 : IF (PRESENT(kp_dist)) kp_dist => kpoint%kp_dist
416 :
417 1444741 : IF (PRESENT(kp_env)) kp_env => kpoint%kp_env
418 1444741 : IF (PRESENT(kp_aux_env)) kp_aux_env => kpoint%kp_aux_env
419 1444741 : IF (PRESENT(mpools)) mpools => kpoint%mpools
420 :
421 1444741 : IF (PRESENT(cell_to_index)) cell_to_index => kpoint%cell_to_index
422 1444741 : IF (PRESENT(index_to_cell)) index_to_cell => kpoint%index_to_cell
423 1444741 : IF (PRESENT(sab_nl)) sab_nl => kpoint%sab_nl
424 1444741 : IF (PRESENT(sab_nl_nosym)) sab_nl_nosym => kpoint%sab_nl_nosym
425 :
426 1444741 : END SUBROUTINE get_kpoint_info
427 :
428 : ! **************************************************************************************************
429 : !> \brief Set information in a kpoint environment
430 : !> \param kpoint The kpoint environment
431 : !> \param kp_scheme Type of kpoint grid
432 : !> \param nkp_grid Grid points
433 : !> \param kp_shift Shift of the grid
434 : !> \param symmetry use symmetry (atoms) to reduce kpoints
435 : !> \param verbose more output information
436 : !> \param full_grid don't reduce kpoints at all
437 : !> \param use_real_wfn real/complex wfn
438 : !> \param eps_geo accuracy of atom symmetry detection
439 : !> \param parallel_group_size kpoint group size
440 : !> \param kp_range kpoints distribution for local processor
441 : !> \param nkp number of kpoints
442 : !> \param xkp kpoint coordinates
443 : !> \param wkp kpoint weights
444 : !> \param para_env 'global' parallel environment
445 : !> \param blacs_env_all BLACS env for the total environment
446 : !> \param para_env_kp parallel environment of the kpoint calculation
447 : !> \param para_env_inter_kp parallel environment between kpoints
448 : !> \param blacs_env BLACS env for the kpoint group
449 : !> \param kp_env Information for each kpoint
450 : !> \param kp_aux_env ...
451 : !> \param mpools FM matrix pools for kpoint groups
452 : !> \param iogrp this kpoint group has the IO processor
453 : !> \param nkp_groups number of kpoint groups
454 : !> \param kp_dist kpoints distribution on groups
455 : !> \param cell_to_index given a cell triple, returns the real space index
456 : !> \param index_to_cell ...
457 : !> \param sab_nl neighbourlist that defines real space matrices
458 : !> \param sab_nl_nosym neighbourlist that defines real space matrices
459 : !> \author JGH
460 : ! **************************************************************************************************
461 926 : SUBROUTINE set_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, &
462 : full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, &
463 : para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, &
464 : kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, &
465 : sab_nl, sab_nl_nosym)
466 : TYPE(kpoint_type), INTENT(INOUT) :: kpoint
467 : CHARACTER(LEN=*), OPTIONAL :: kp_scheme
468 : INTEGER, DIMENSION(3), OPTIONAL :: nkp_grid
469 : REAL(KIND=dp), DIMENSION(3), OPTIONAL :: kp_shift
470 : LOGICAL, OPTIONAL :: symmetry, verbose, full_grid, &
471 : use_real_wfn
472 : REAL(KIND=dp), OPTIONAL :: eps_geo
473 : INTEGER, OPTIONAL :: parallel_group_size
474 : INTEGER, DIMENSION(2), OPTIONAL :: kp_range
475 : INTEGER, OPTIONAL :: nkp
476 : REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: xkp
477 : REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: wkp
478 : TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env
479 : TYPE(cp_blacs_env_type), OPTIONAL, POINTER :: blacs_env_all
480 : TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env_kp, para_env_inter_kp
481 : TYPE(cp_blacs_env_type), OPTIONAL, POINTER :: blacs_env
482 : TYPE(kpoint_env_p_type), DIMENSION(:), OPTIONAL, &
483 : POINTER :: kp_env, kp_aux_env
484 : TYPE(qs_matrix_pools_type), OPTIONAL, POINTER :: mpools
485 : LOGICAL, OPTIONAL :: iogrp
486 : INTEGER, OPTIONAL :: nkp_groups
487 : INTEGER, DIMENSION(:, :), OPTIONAL, POINTER :: kp_dist
488 : INTEGER, DIMENSION(:, :, :), OPTIONAL, POINTER :: cell_to_index
489 : INTEGER, DIMENSION(:, :), OPTIONAL, POINTER :: index_to_cell
490 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
491 : OPTIONAL, POINTER :: sab_nl, sab_nl_nosym
492 :
493 0 : IF (PRESENT(kp_scheme)) kpoint%kp_scheme = kp_scheme
494 926 : IF (PRESENT(nkp_grid)) kpoint%nkp_grid = nkp_grid
495 926 : IF (PRESENT(kp_shift)) kpoint%kp_shift = kp_shift
496 926 : IF (PRESENT(symmetry)) kpoint%symmetry = symmetry
497 926 : IF (PRESENT(verbose)) kpoint%verbose = verbose
498 926 : IF (PRESENT(full_grid)) kpoint%full_grid = full_grid
499 926 : IF (PRESENT(use_real_wfn)) kpoint%use_real_wfn = use_real_wfn
500 926 : IF (PRESENT(eps_geo)) kpoint%eps_geo = eps_geo
501 926 : IF (PRESENT(parallel_group_size)) kpoint%parallel_group_size = parallel_group_size
502 :
503 926 : IF (PRESENT(nkp)) kpoint%nkp = nkp
504 926 : IF (PRESENT(wkp)) kpoint%wkp => wkp
505 926 : IF (PRESENT(xkp)) kpoint%xkp => xkp
506 :
507 926 : IF (PRESENT(para_env)) kpoint%para_env => para_env
508 926 : IF (PRESENT(para_env_kp)) kpoint%para_env_kp => para_env_kp
509 926 : IF (PRESENT(para_env_inter_kp)) kpoint%para_env_inter_kp => para_env_inter_kp
510 926 : IF (PRESENT(blacs_env_all)) kpoint%blacs_env_all => blacs_env_all
511 926 : IF (PRESENT(blacs_env)) kpoint%blacs_env => blacs_env
512 :
513 926 : IF (PRESENT(iogrp)) kpoint%iogrp = iogrp
514 926 : IF (PRESENT(kp_range)) kpoint%kp_range = kp_range
515 926 : IF (PRESENT(nkp_groups)) kpoint%nkp_groups = nkp_groups
516 926 : IF (PRESENT(kp_dist)) kpoint%kp_dist => kp_dist
517 :
518 926 : IF (PRESENT(kp_env)) kpoint%kp_env => kp_env
519 0 : IF (PRESENT(kp_env)) kpoint%kp_aux_env => kp_aux_env
520 926 : IF (PRESENT(mpools)) kpoint%mpools => mpools
521 926 : IF (PRESENT(sab_nl)) kpoint%sab_nl => sab_nl
522 926 : IF (PRESENT(sab_nl_nosym)) kpoint%sab_nl_nosym => sab_nl_nosym
523 :
524 926 : IF (PRESENT(cell_to_index)) THEN
525 0 : IF (ASSOCIATED(kpoint%cell_to_index)) DEALLOCATE (kpoint%cell_to_index)
526 0 : kpoint%cell_to_index => cell_to_index
527 : END IF
528 :
529 926 : IF (PRESENT(index_to_cell)) THEN
530 0 : IF (ASSOCIATED(kpoint%index_to_cell)) DEALLOCATE (kpoint%index_to_cell)
531 0 : kpoint%index_to_cell => index_to_cell
532 : END IF
533 :
534 926 : END SUBROUTINE set_kpoint_info
535 :
536 : ! **************************************************************************************************
537 : !> \brief Read the kpoint input section
538 : !> \param kpoint The kpoint environment
539 : !> \param kpoint_section The input section
540 : !> \param a_vec ...
541 : !> \author JGH
542 : ! **************************************************************************************************
543 7442 : SUBROUTINE read_kpoint_section(kpoint, kpoint_section, a_vec)
544 : TYPE(kpoint_type), INTENT(INOUT) :: kpoint
545 : TYPE(section_vals_type), POINTER :: kpoint_section
546 : REAL(KIND=dp), DIMENSION(3, 3), INTENT(IN) :: a_vec
547 :
548 : CHARACTER(LEN=default_string_length) :: ustr
549 : CHARACTER(LEN=default_string_length), &
550 7442 : DIMENSION(:), POINTER :: tmpstringlist
551 : INTEGER :: i, n_rep, nval, wfntype
552 : LOGICAL :: available
553 : REAL(KIND=dp) :: ff
554 7442 : REAL(KIND=dp), DIMENSION(:), POINTER :: reallist
555 :
556 7442 : CALL section_vals_get(kpoint_section, explicit=available)
557 :
558 7442 : IF (available) THEN
559 178 : CALL section_vals_val_get(kpoint_section, "SCHEME", c_vals=tmpstringlist)
560 178 : nval = SIZE(tmpstringlist)
561 178 : CPASSERT(nval >= 1)
562 178 : kpoint%kp_scheme = tmpstringlist(1)
563 178 : CALL uppercase(kpoint%kp_scheme)
564 :
565 : ! SCHEME [None, Gamma, Monkhorst-Pack, MacDonald, General]
566 152 : SELECT CASE (kpoint%kp_scheme)
567 : CASE ("NONE")
568 : ! do nothing
569 : CASE ("GAMMA")
570 : ! do nothing
571 : CASE ("MONKHORST-PACK")
572 152 : CPASSERT(nval >= 4)
573 608 : DO i = 2, 4
574 608 : READ (tmpstringlist(i), *) kpoint%nkp_grid(i - 1)
575 : END DO
576 : CASE ("MACDONALD")
577 0 : CPASSERT(nval >= 7)
578 0 : DO i = 2, 4
579 0 : READ (tmpstringlist(i), *) kpoint%nkp_grid(i - 1)
580 : END DO
581 0 : DO i = 5, 7
582 0 : READ (tmpstringlist(i), *) kpoint%kp_shift(i - 4)
583 : END DO
584 : CASE ("GENERAL")
585 2 : CALL section_vals_val_get(kpoint_section, "UNITS", c_val=ustr)
586 2 : CALL uppercase(ustr)
587 2 : CALL section_vals_val_get(kpoint_section, "KPOINT", n_rep_val=n_rep)
588 2 : kpoint%nkp = n_rep
589 10 : ALLOCATE (kpoint%xkp(3, n_rep), kpoint%wkp(n_rep))
590 8 : DO i = 1, n_rep
591 : CALL section_vals_val_get(kpoint_section, "KPOINT", i_rep_val=i, &
592 6 : r_vals=reallist)
593 6 : nval = SIZE(reallist)
594 6 : CPASSERT(nval >= 4)
595 6 : SELECT CASE (ustr)
596 : CASE ("B_VECTOR")
597 24 : kpoint%xkp(1:3, i) = reallist(1:3)
598 : CASE ("CART_ANGSTROM")
599 : kpoint%xkp(1:3, i) = (reallist(1)*a_vec(1, 1:3) + &
600 : reallist(2)*a_vec(2, 1:3) + &
601 0 : reallist(3)*a_vec(3, 1:3))/twopi*angstrom
602 : CASE ("CART_BOHR")
603 : kpoint%xkp(1:3, i) = (reallist(1)*a_vec(1, 1:3) + &
604 : reallist(2)*a_vec(2, 1:3) + &
605 0 : reallist(3)*a_vec(3, 1:3))/twopi
606 : CASE DEFAULT
607 6 : CPABORT("Unknown Unit for kpoint definition")
608 : END SELECT
609 8 : kpoint%wkp(i) = reallist(4)
610 : END DO
611 8 : ff = 1.0_dp/SUM(kpoint%wkp(:))
612 10 : kpoint%wkp(:) = ff*kpoint%wkp(:)
613 : CASE DEFAULT
614 178 : CPABORT("")
615 : END SELECT
616 :
617 178 : CALL section_vals_val_get(kpoint_section, "SYMMETRY", l_val=kpoint%symmetry)
618 178 : CALL section_vals_val_get(kpoint_section, "WAVEFUNCTIONS", i_val=wfntype)
619 178 : CALL section_vals_val_get(kpoint_section, "VERBOSE", l_val=kpoint%verbose)
620 178 : CALL section_vals_val_get(kpoint_section, "FULL_GRID", l_val=kpoint%full_grid)
621 178 : CALL section_vals_val_get(kpoint_section, "EPS_GEO", r_val=kpoint%eps_geo)
622 : CALL section_vals_val_get(kpoint_section, "PARALLEL_GROUP_SIZE", &
623 178 : i_val=kpoint%parallel_group_size)
624 10 : SELECT CASE (wfntype)
625 : CASE (use_real_wfn)
626 10 : kpoint%use_real_wfn = .TRUE.
627 : CASE (use_complex_wfn)
628 168 : kpoint%use_real_wfn = .FALSE.
629 : CASE DEFAULT
630 178 : CPABORT("")
631 : END SELECT
632 :
633 : ELSE
634 7264 : kpoint%kp_scheme = "NONE"
635 : END IF
636 :
637 7442 : END SUBROUTINE read_kpoint_section
638 :
639 : ! **************************************************************************************************
640 : !> \brief Write information on the kpoints to output
641 : !> \param kpoint The kpoint environment
642 : !> \param dft_section DFT section information
643 : !> \author JGH
644 : ! **************************************************************************************************
645 7442 : SUBROUTINE write_kpoint_info(kpoint, dft_section)
646 : TYPE(kpoint_type), INTENT(IN) :: kpoint
647 : TYPE(section_vals_type), INTENT(IN) :: dft_section
648 :
649 : INTEGER :: i, punit
650 : TYPE(cp_logger_type), POINTER :: logger
651 :
652 7442 : NULLIFY (logger)
653 7442 : logger => cp_get_default_logger()
654 :
655 7442 : punit = cp_print_key_unit_nr(logger, dft_section, "PRINT%KPOINTS", extension=".Log")
656 7442 : IF (punit > 0) THEN
657 :
658 1839 : IF (kpoint%kp_scheme /= "NONE") THEN
659 34 : WRITE (punit, '(/," ",79("*"),/,T37,A,/," ",79("*"))') "Kpoints"
660 : END IF
661 1 : SELECT CASE (kpoint%kp_scheme)
662 : CASE ("NONE")
663 : ! be silent
664 : CASE ("GAMMA")
665 1 : WRITE (punit, '(A,T57,A)') ' BRILLOUIN|', ' Gamma-point calculation'
666 : CASE ("MONKHORST-PACK")
667 33 : WRITE (punit, '(A,T61,A20)') ' BRILLOUIN| K-point scheme ', ' Monkhorst-Pack'
668 33 : WRITE (punit, '(A,T66,3I5)') ' BRILLOUIN| K-Point grid', kpoint%nkp_grid
669 33 : WRITE (punit, '(A,T66,G15.6)') ' BRILLOUIN| Accuracy in Symmetry determination', kpoint%eps_geo
670 : CASE ("MACDONALD")
671 0 : WRITE (punit, '(A,T71,A10)') ' BRILLOUIN| K-point scheme ', ' MacDonald'
672 0 : WRITE (punit, '(A,T66,3I5)') ' BRILLOUIN| K-Point grid', kpoint%nkp_grid
673 0 : WRITE (punit, '(A,T51,3F10.4)') ' BRILLOUIN| K-Point shift', kpoint%kp_shift
674 0 : WRITE (punit, '(A,T66,G15.6)') ' BRILLOUIN| Accuracy in Symmetry determination', kpoint%eps_geo
675 : CASE ("GENERAL")
676 0 : WRITE (punit, '(A,T71,A10)') ' BRILLOUIN| K-point scheme ', ' General'
677 : CASE DEFAULT
678 1839 : CPABORT("")
679 : END SELECT
680 1839 : IF (kpoint%kp_scheme /= "NONE") THEN
681 34 : IF (kpoint%symmetry) THEN
682 5 : WRITE (punit, '(A,T76,A)') ' BRILLOUIN| K-Point point group symmetrization', ' ON'
683 : ELSE
684 29 : WRITE (punit, '(A,T76,A)') ' BRILLOUIN| K-Point point group symmetrization', ' OFF'
685 : END IF
686 34 : IF (kpoint%use_real_wfn) THEN
687 0 : WRITE (punit, '(A,T76,A)') ' BRILLOUIN| Wavefunction type', ' REAL'
688 : ELSE
689 34 : WRITE (punit, '(A,T73,A)') ' BRILLOUIN| Wavefunction type', ' COMPLEX'
690 : END IF
691 34 : IF (kpoint%full_grid) THEN
692 5 : WRITE (punit, '(A,T76,A)') ' BRILLOUIN| Use full k-point grid '
693 : END IF
694 34 : IF (kpoint%kp_scheme /= "GAMMA") THEN
695 33 : WRITE (punit, '(A,T71,I10)') ' BRILLOUIN| List of Kpoints [2 Pi/Bohr]', kpoint%nkp
696 : WRITE (punit, '(A,T30,A,T48,A,T63,A,T78,A)') &
697 33 : ' BRILLOUIN| Number ', 'Weight', 'X', 'Y', 'Z'
698 509 : DO i = 1, kpoint%nkp
699 476 : WRITE (punit, '(A,I5,3X,4F15.5)') ' BRILLOUIN| ', i, kpoint%wkp(i), &
700 985 : kpoint%xkp(1, i), kpoint%xkp(2, i), kpoint%xkp(3, i)
701 : END DO
702 : END IF
703 34 : WRITE (punit, '(" ",79("*"))')
704 : END IF
705 :
706 : END IF
707 7442 : CALL cp_print_key_finished_output(punit, logger, dft_section, "PRINT%KPOINTS")
708 :
709 7442 : END SUBROUTINE write_kpoint_info
710 :
711 : ! **************************************************************************************************
712 : !> \brief Create a single kpoint environment
713 : !> \param kp_env Single kpoint environment
714 : !> \author JGH
715 : ! **************************************************************************************************
716 1690 : SUBROUTINE kpoint_env_create(kp_env)
717 : TYPE(kpoint_env_type), POINTER :: kp_env
718 :
719 1690 : CPASSERT(.NOT. ASSOCIATED(kp_env))
720 :
721 8450 : ALLOCATE (kp_env)
722 :
723 1690 : kp_env%nkpoint = 0
724 : kp_env%wkp = 0.0_dp
725 6760 : kp_env%xkp = 0.0_dp
726 1690 : kp_env%is_local = .FALSE.
727 :
728 1690 : NULLIFY (kp_env%mos)
729 1690 : NULLIFY (kp_env%pmat)
730 1690 : NULLIFY (kp_env%wmat)
731 1690 : NULLIFY (kp_env%smat)
732 1690 : NULLIFY (kp_env%amat)
733 :
734 1690 : END SUBROUTINE kpoint_env_create
735 :
736 : ! **************************************************************************************************
737 : !> \brief Release a single kpoint environment
738 : !> \param kp_env Single kpoint environment
739 : !> \author JGH
740 : ! **************************************************************************************************
741 1690 : SUBROUTINE kpoint_env_release(kp_env)
742 : TYPE(kpoint_env_type), POINTER :: kp_env
743 :
744 : INTEGER :: ic, is
745 :
746 1690 : IF (ASSOCIATED(kp_env)) THEN
747 :
748 1690 : IF (ASSOCIATED(kp_env%mos)) THEN
749 3628 : DO is = 1, SIZE(kp_env%mos, 2)
750 7490 : DO ic = 1, SIZE(kp_env%mos, 1)
751 5800 : CALL deallocate_mo_set(kp_env%mos(ic, is))
752 : END DO
753 : END DO
754 1690 : DEALLOCATE (kp_env%mos)
755 : END IF
756 :
757 1690 : CALL cp_fm_release(kp_env%pmat)
758 1690 : CALL cp_fm_release(kp_env%wmat)
759 1690 : CALL cp_fm_release(kp_env%smat)
760 1690 : CALL cp_fm_release(kp_env%amat)
761 :
762 1690 : DEALLOCATE (kp_env)
763 :
764 : END IF
765 :
766 1690 : END SUBROUTINE kpoint_env_release
767 :
768 : ! **************************************************************************************************
769 : !> \brief Get information from a single kpoint environment
770 : !> \param kpoint_env Single kpoint environment
771 : !> \param nkpoint Index of kpoint
772 : !> \param wkp Weight of kpoint
773 : !> \param xkp Coordinates of kpoint
774 : !> \param is_local Is this kpoint local (single cpu group)
775 : !> \param mos MOs of this kpoint
776 : !> \author JGH
777 : ! **************************************************************************************************
778 6654 : SUBROUTINE get_kpoint_env(kpoint_env, nkpoint, wkp, xkp, is_local, mos)
779 : TYPE(kpoint_env_type), INTENT(IN) :: kpoint_env
780 : INTEGER, OPTIONAL :: nkpoint
781 : REAL(KIND=dp), OPTIONAL :: wkp
782 : REAL(KIND=dp), DIMENSION(3), OPTIONAL :: xkp
783 : LOGICAL, OPTIONAL :: is_local
784 : TYPE(mo_set_type), DIMENSION(:, :), OPTIONAL, &
785 : POINTER :: mos
786 :
787 6654 : IF (PRESENT(nkpoint)) nkpoint = kpoint_env%nkpoint
788 6654 : IF (PRESENT(wkp)) wkp = kpoint_env%wkp
789 6654 : IF (PRESENT(xkp)) xkp = kpoint_env%xkp
790 6654 : IF (PRESENT(is_local)) is_local = kpoint_env%is_local
791 6654 : IF (PRESENT(mos)) mos => kpoint_env%mos
792 :
793 6654 : END SUBROUTINE get_kpoint_env
794 :
795 : ! **************************************************************************************************
796 : !> \brief Create a single kpoint symmetry environment
797 : !> \param kp_sym ...
798 : !> \author JGH
799 : ! **************************************************************************************************
800 13000 : SUBROUTINE kpoint_sym_create(kp_sym)
801 : TYPE(kpoint_sym_type), POINTER :: kp_sym
802 :
803 13000 : CPASSERT(.NOT. ASSOCIATED(kp_sym))
804 :
805 13000 : ALLOCATE (kp_sym)
806 :
807 13000 : kp_sym%nwght = 0
808 13000 : kp_sym%nwred = 0
809 : kp_sym%apply_symmetry = .FALSE.
810 :
811 : NULLIFY (kp_sym%rot)
812 : NULLIFY (kp_sym%xkp)
813 : NULLIFY (kp_sym%rotp)
814 : NULLIFY (kp_sym%f0)
815 :
816 13000 : END SUBROUTINE kpoint_sym_create
817 :
818 : ! **************************************************************************************************
819 : !> \brief Release a single kpoint symmetry environment
820 : !> \param kp_sym ...
821 : !> \author JGH
822 : ! **************************************************************************************************
823 13000 : SUBROUTINE kpoint_sym_release(kp_sym)
824 : TYPE(kpoint_sym_type), POINTER :: kp_sym
825 :
826 13000 : IF (ASSOCIATED(kp_sym)) THEN
827 :
828 13000 : IF (ASSOCIATED(kp_sym%rot)) THEN
829 0 : DEALLOCATE (kp_sym%rot)
830 : END IF
831 13000 : IF (ASSOCIATED(kp_sym%xkp)) THEN
832 0 : DEALLOCATE (kp_sym%xkp)
833 : END IF
834 13000 : IF (ASSOCIATED(kp_sym%f0)) THEN
835 0 : DEALLOCATE (kp_sym%f0)
836 : END IF
837 13000 : IF (ASSOCIATED(kp_sym%rotp)) THEN
838 0 : DEALLOCATE (kp_sym%rotp)
839 : END IF
840 :
841 13000 : DEALLOCATE (kp_sym)
842 :
843 : END IF
844 :
845 13000 : END SUBROUTINE kpoint_sym_release
846 :
847 : ! **************************************************************************************************
848 :
849 0 : END MODULE kpoint_types
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