Line data Source code
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 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 :: kpoint_sym_type
57 : PUBLIC :: kpoint_sym_create
58 :
59 : ! **************************************************************************************************
60 : !> \brief Keeps information about a specific k-point
61 : !> \param nkpoint the kpoint index
62 : !> \param wkp weight of this kpoint
63 : !> \param xkp kpoint coordinates in units of b-vector
64 : !> \param is_local if this kpoint is calculated on a single thread
65 : !> \param mos associated MOs (r/i,spin)
66 : !> \param pmat associated density matrix (r/i,spin)
67 : !> \param wmat associated energy weighted density matrix (r/i,spin)
68 : !> \param smat associated overlap matrix (for ADMM) (r/i,spin)
69 : !> \param amat associated ADMM basis projection matrix (r/i,spin)
70 : !> \author JGH
71 : ! **************************************************************************************************
72 : TYPE kpoint_env_type
73 : INTEGER :: nkpoint
74 : REAL(KIND=dp) :: wkp
75 : REAL(KIND=dp), DIMENSION(3) :: xkp
76 : LOGICAL :: is_local
77 : TYPE(mo_set_type), DIMENSION(:, :), POINTER :: mos
78 : TYPE(cp_fm_type), DIMENSION(:, :), POINTER :: pmat
79 : TYPE(cp_fm_type), DIMENSION(:, :), POINTER :: wmat
80 : TYPE(cp_fm_type), DIMENSION(:, :), POINTER :: smat
81 : TYPE(cp_fm_type), DIMENSION(:, :), POINTER :: amat
82 : END TYPE kpoint_env_type
83 :
84 : TYPE kpoint_env_p_type
85 : TYPE(kpoint_env_type), POINTER :: kpoint_env
86 : END TYPE kpoint_env_p_type
87 :
88 : ! **************************************************************************************************
89 : !> \brief Keeps symmetry information about a specific k-point
90 : !> \param apply_symmetry ...
91 : !> \param nwght kpoint multiplicity
92 : !> \param xkp kpoint coordinates
93 : !> \param rot rotation matrices
94 : !> \param f0 atom permutation
95 : !> \author JGH
96 : ! **************************************************************************************************
97 : TYPE kpoint_sym_type
98 : LOGICAL :: apply_symmetry
99 : INTEGER :: nwght
100 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: xkp
101 : REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: rot
102 : INTEGER, DIMENSION(:, :), POINTER :: f0
103 : END TYPE kpoint_sym_type
104 :
105 : TYPE kpoint_sym_p_type
106 : TYPE(kpoint_sym_type), POINTER :: kpoint_sym
107 : END TYPE kpoint_sym_p_type
108 :
109 : ! **************************************************************************************************
110 : !> \brief Contains information about kpoints
111 : !> \par History
112 : !> 2014.07 created [JGH]
113 : !> \param kp_scheme [input] Type of kpoint grid
114 : !> \param nkp_grid [input] Grid points
115 : !> \param kp_shift [input] Shift of the grid
116 : !> \param use_real_wfn [input] real/complex wfn
117 : !> \param symmetry [input] use symmetry (atoms) to reduce kpoints
118 : !> \param full_grid [input] don't reduce kpoints at all
119 : !> \param verbose [input] more output information
120 : !> \param eps_geo [input] accuracy of atom symmetry detection
121 : !> \param parallel_group_size [input] kpoint group size
122 : !> \param nkp number of kpoints
123 : !> \param xkp kpoint coordinates
124 : !> \param wkp kpoint weights
125 : !> \param para_env 'global' parallel environment
126 : !> \param para_env_kp parallel environment of the kpoint calculation
127 : !> \param para_env_inter_kp parallel environment between kpoints
128 : !> \param iogrp this kpoint group has the IO processor
129 : !> \param nkp_groups number of kpoint groups
130 : !> \param kp_dist kpoints distribution on groups
131 : !> \param kp_range kpoints distribution for local processor
132 : !> \param blacs_env BLACS env for the kpoint group
133 : !> \param opmats Operator matrices
134 : !> \param kp_env Information for each kpoint
135 : !> \param mpools FM matrix pools for kpoint groups
136 : !> \author JGH
137 : ! **************************************************************************************************
138 : TYPE kpoint_type
139 : CHARACTER(LEN=default_string_length) :: kp_scheme
140 : INTEGER, DIMENSION(3) :: nkp_grid
141 : REAL(KIND=dp), DIMENSION(3) :: kp_shift
142 : LOGICAL :: use_real_wfn
143 : LOGICAL :: symmetry
144 : LOGICAL :: full_grid
145 : LOGICAL :: verbose
146 : REAL(KIND=dp) :: eps_geo
147 : INTEGER :: parallel_group_size
148 : INTEGER :: nkp
149 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: xkp => Null()
150 : REAL(KIND=dp), DIMENSION(:), POINTER :: wkp => Null()
151 : ! parallel environment
152 : TYPE(mp_para_env_type), POINTER :: para_env => Null()
153 : TYPE(cp_blacs_env_type), POINTER :: blacs_env_all => Null()
154 : TYPE(mp_para_env_type), POINTER :: para_env_kp => Null(), &
155 : para_env_inter_kp => Null()
156 : LOGICAL :: iogrp
157 : INTEGER :: nkp_groups
158 : INTEGER, DIMENSION(:, :), POINTER :: kp_dist => Null()
159 : INTEGER, DIMENSION(2) :: kp_range
160 : TYPE(cp_blacs_env_type), POINTER :: blacs_env => Null()
161 : INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index => Null()
162 : INTEGER, DIMENSION(:, :), POINTER :: index_to_cell => Null()
163 : TYPE(neighbor_list_set_p_type), &
164 : DIMENSION(:), POINTER :: sab_nl => Null(), &
165 : sab_nl_nosym => Null()
166 : ! environment
167 : TYPE(kpoint_env_p_type), DIMENSION(:), &
168 : POINTER :: kp_env => Null()
169 : TYPE(kpoint_env_p_type), DIMENSION(:), &
170 : POINTER :: kp_aux_env => Null()
171 : TYPE(kpoint_sym_p_type), DIMENSION(:), &
172 : POINTER :: kp_sym => Null()
173 : TYPE(qs_matrix_pools_type), POINTER :: mpools => Null()
174 : TYPE(qs_diis_buffer_type_kp), POINTER :: scf_diis_buffer => Null()
175 : TYPE(qs_matrix_pools_type), POINTER :: mpools_aux_fit => Null()
176 : END TYPE kpoint_type
177 :
178 : ! **************************************************************************************************
179 :
180 : CONTAINS
181 :
182 : ! **************************************************************************************************
183 : !> \brief Create a kpoint environment
184 : !> \param kpoint All the kpoint information
185 : !> \author JGH
186 : ! **************************************************************************************************
187 6660 : SUBROUTINE kpoint_create(kpoint)
188 : TYPE(kpoint_type), POINTER :: kpoint
189 :
190 6660 : CPASSERT(.NOT. ASSOCIATED(kpoint))
191 :
192 6660 : ALLOCATE (kpoint)
193 :
194 6660 : kpoint%kp_scheme = ""
195 26640 : kpoint%nkp_grid = 0
196 26640 : kpoint%kp_shift = 0.0_dp
197 6660 : kpoint%symmetry = .FALSE.
198 6660 : kpoint%verbose = .FALSE.
199 6660 : kpoint%full_grid = .FALSE.
200 6660 : kpoint%use_real_wfn = .FALSE.
201 6660 : kpoint%eps_geo = 1.0e-6_dp
202 6660 : kpoint%parallel_group_size = -1
203 :
204 6660 : kpoint%nkp = 0
205 :
206 6660 : NULLIFY (kpoint%xkp, kpoint%wkp)
207 6660 : NULLIFY (kpoint%kp_dist)
208 :
209 6660 : NULLIFY (kpoint%para_env)
210 6660 : NULLIFY (kpoint%blacs_env_all)
211 6660 : NULLIFY (kpoint%para_env_kp, kpoint%para_env_inter_kp)
212 6660 : NULLIFY (kpoint%blacs_env)
213 6660 : kpoint%nkp_groups = 0
214 6660 : kpoint%iogrp = .FALSE.
215 19980 : kpoint%kp_range = 0
216 :
217 6660 : NULLIFY (kpoint%kp_env)
218 6660 : NULLIFY (kpoint%mpools)
219 :
220 6660 : ALLOCATE (kpoint%cell_to_index(0:0, 0:0, 0:0))
221 26640 : kpoint%cell_to_index(:, :, :) = 1
222 :
223 6660 : ALLOCATE (kpoint%index_to_cell(0:0, 0:0))
224 19980 : kpoint%index_to_cell(:, :) = 0
225 :
226 6660 : END SUBROUTINE kpoint_create
227 :
228 : ! **************************************************************************************************
229 : !> \brief Release a kpoint environment, deallocate all data
230 : !> \param kpoint The kpoint environment
231 : !> \author JGH
232 : ! **************************************************************************************************
233 6683 : SUBROUTINE kpoint_release(kpoint)
234 : TYPE(kpoint_type), POINTER :: kpoint
235 :
236 : INTEGER :: ik
237 :
238 6683 : IF (ASSOCIATED(kpoint)) THEN
239 :
240 6660 : IF (ASSOCIATED(kpoint%xkp)) THEN
241 276 : DEALLOCATE (kpoint%xkp)
242 : END IF
243 6660 : IF (ASSOCIATED(kpoint%wkp)) THEN
244 270 : DEALLOCATE (kpoint%wkp)
245 : END IF
246 6660 : IF (ASSOCIATED(kpoint%kp_dist)) THEN
247 212 : DEALLOCATE (kpoint%kp_dist)
248 : END IF
249 :
250 6660 : CALL mpools_release(kpoint%mpools)
251 6660 : CALL mpools_release(kpoint%mpools_aux_fit)
252 :
253 6660 : CALL cp_blacs_env_release(kpoint%blacs_env)
254 6660 : CALL cp_blacs_env_release(kpoint%blacs_env_all)
255 :
256 6660 : CALL mp_para_env_release(kpoint%para_env)
257 6660 : CALL mp_para_env_release(kpoint%para_env_kp)
258 6660 : CALL mp_para_env_release(kpoint%para_env_inter_kp)
259 :
260 6660 : IF (ASSOCIATED(kpoint%cell_to_index)) DEALLOCATE (kpoint%cell_to_index)
261 6660 : IF (ASSOCIATED(kpoint%index_to_cell)) DEALLOCATE (kpoint%index_to_cell)
262 :
263 6660 : IF (ASSOCIATED(kpoint%kp_env)) THEN
264 1676 : DO ik = 1, SIZE(kpoint%kp_env)
265 1676 : CALL kpoint_env_release(kpoint%kp_env(ik)%kpoint_env)
266 : END DO
267 212 : DEALLOCATE (kpoint%kp_env)
268 : END IF
269 :
270 6660 : IF (ASSOCIATED(kpoint%kp_aux_env)) THEN
271 188 : DO ik = 1, SIZE(kpoint%kp_aux_env)
272 188 : CALL kpoint_env_release(kpoint%kp_aux_env(ik)%kpoint_env)
273 : END DO
274 28 : DEALLOCATE (kpoint%kp_aux_env)
275 : END IF
276 :
277 6660 : IF (ASSOCIATED(kpoint%kp_sym)) THEN
278 8690 : DO ik = 1, SIZE(kpoint%kp_sym)
279 8690 : CALL kpoint_sym_release(kpoint%kp_sym(ik)%kpoint_sym)
280 : END DO
281 216 : DEALLOCATE (kpoint%kp_sym)
282 : END IF
283 :
284 6660 : IF (ASSOCIATED(kpoint%scf_diis_buffer)) THEN
285 120 : CALL qs_diis_b_release_kp(kpoint%scf_diis_buffer)
286 120 : DEALLOCATE (kpoint%scf_diis_buffer)
287 : END IF
288 :
289 6660 : DEALLOCATE (kpoint)
290 :
291 : END IF
292 :
293 6683 : END SUBROUTINE kpoint_release
294 :
295 : ! **************************************************************************************************
296 : !> \brief Retrieve information from a kpoint environment
297 : !> \param kpoint The kpoint environment
298 : !> \param kp_scheme Type of kpoint grid
299 : !> \param nkp_grid Grid points
300 : !> \param kp_shift Shift of the grid
301 : !> \param symmetry use symmetry (atoms) to reduce kpoints
302 : !> \param verbose more output information
303 : !> \param full_grid don't reduce kpoints at all
304 : !> \param use_real_wfn real/complex wfn
305 : !> \param eps_geo accuracy of atom symmetry detection
306 : !> \param parallel_group_size kpoint group size
307 : !> \param kp_range kpoints distribution for local processor
308 : !> \param nkp number of kpoints
309 : !> \param xkp kpoint coordinates in units of b-vector
310 : !> \param wkp kpoint weights
311 : !> \param para_env 'global' parallel environment
312 : !> \param blacs_env_all BLACS env for the total environment
313 : !> \param para_env_kp parallel environment of the kpoint calculation
314 : !> \param para_env_inter_kp parallel environment between kpoints
315 : !> \param blacs_env BLACS env for the kpoint group
316 : !> \param kp_env Information for each kpoint
317 : !> \param kp_aux_env ...
318 : !> \param mpools FM matrix pools for kpoint groups
319 : !> \param iogrp this kpoint group has the IO processor
320 : !> \param nkp_groups number of kpoint groups
321 : !> \param kp_dist kpoints distribution on groups
322 : !> \param cell_to_index given a cell triple, returns the real space index
323 : !> \param index_to_cell ...
324 : !> \param sab_nl neighbourlist that defines real space matrices
325 : !> \param sab_nl_nosym neighbourlist that defines real space matrices, non-symmetric
326 : !> \author JGH
327 : ! **************************************************************************************************
328 873654 : SUBROUTINE get_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, &
329 : full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, &
330 : para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, &
331 : kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, &
332 : sab_nl, sab_nl_nosym)
333 : TYPE(kpoint_type), INTENT(IN) :: kpoint
334 : CHARACTER(LEN=*), OPTIONAL :: kp_scheme
335 : INTEGER, DIMENSION(3), OPTIONAL :: nkp_grid
336 : REAL(KIND=dp), DIMENSION(3), OPTIONAL :: kp_shift
337 : LOGICAL, OPTIONAL :: symmetry, verbose, full_grid, &
338 : use_real_wfn
339 : REAL(KIND=dp), OPTIONAL :: eps_geo
340 : INTEGER, OPTIONAL :: parallel_group_size
341 : INTEGER, DIMENSION(2), OPTIONAL :: kp_range
342 : INTEGER, OPTIONAL :: nkp
343 : REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: xkp
344 : REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: wkp
345 : TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env
346 : TYPE(cp_blacs_env_type), OPTIONAL, POINTER :: blacs_env_all
347 : TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env_kp, para_env_inter_kp
348 : TYPE(cp_blacs_env_type), OPTIONAL, POINTER :: blacs_env
349 : TYPE(kpoint_env_p_type), DIMENSION(:), OPTIONAL, &
350 : POINTER :: kp_env, kp_aux_env
351 : TYPE(qs_matrix_pools_type), OPTIONAL, POINTER :: mpools
352 : LOGICAL, OPTIONAL :: iogrp
353 : INTEGER, OPTIONAL :: nkp_groups
354 : INTEGER, DIMENSION(:, :), OPTIONAL, POINTER :: kp_dist
355 : INTEGER, DIMENSION(:, :, :), OPTIONAL, POINTER :: cell_to_index
356 : INTEGER, DIMENSION(:, :), OPTIONAL, POINTER :: index_to_cell
357 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
358 : OPTIONAL, POINTER :: sab_nl, sab_nl_nosym
359 :
360 0 : IF (PRESENT(kp_scheme)) kp_scheme = kpoint%kp_scheme
361 874958 : IF (PRESENT(nkp_grid)) nkp_grid = kpoint%nkp_grid
362 873654 : IF (PRESENT(kp_shift)) kp_shift = kpoint%kp_shift
363 873654 : IF (PRESENT(symmetry)) symmetry = kpoint%symmetry
364 873654 : IF (PRESENT(verbose)) verbose = kpoint%verbose
365 873654 : IF (PRESENT(full_grid)) full_grid = kpoint%full_grid
366 873654 : IF (PRESENT(use_real_wfn)) use_real_wfn = kpoint%use_real_wfn
367 873654 : IF (PRESENT(eps_geo)) eps_geo = kpoint%eps_geo
368 873654 : IF (PRESENT(parallel_group_size)) parallel_group_size = kpoint%parallel_group_size
369 :
370 873654 : IF (PRESENT(nkp)) nkp = kpoint%nkp
371 873654 : IF (PRESENT(wkp)) wkp => kpoint%wkp
372 873654 : IF (PRESENT(xkp)) xkp => kpoint%xkp
373 :
374 873654 : IF (PRESENT(para_env)) para_env => kpoint%para_env
375 873654 : IF (PRESENT(para_env_kp)) para_env_kp => kpoint%para_env_kp
376 873654 : IF (PRESENT(para_env_inter_kp)) para_env_inter_kp => kpoint%para_env_inter_kp
377 873654 : IF (PRESENT(blacs_env_all)) blacs_env_all => kpoint%blacs_env_all
378 873654 : IF (PRESENT(blacs_env)) blacs_env => kpoint%blacs_env
379 :
380 873654 : IF (PRESENT(iogrp)) iogrp = kpoint%iogrp
381 925116 : IF (PRESENT(kp_range)) kp_range = kpoint%kp_range
382 873654 : IF (PRESENT(nkp_groups)) nkp_groups = kpoint%nkp_groups
383 873654 : IF (PRESENT(kp_dist)) kp_dist => kpoint%kp_dist
384 :
385 873654 : IF (PRESENT(kp_env)) kp_env => kpoint%kp_env
386 873654 : IF (PRESENT(kp_aux_env)) kp_aux_env => kpoint%kp_aux_env
387 873654 : IF (PRESENT(mpools)) mpools => kpoint%mpools
388 :
389 873654 : IF (PRESENT(cell_to_index)) cell_to_index => kpoint%cell_to_index
390 873654 : IF (PRESENT(index_to_cell)) index_to_cell => kpoint%index_to_cell
391 873654 : IF (PRESENT(sab_nl)) sab_nl => kpoint%sab_nl
392 873654 : IF (PRESENT(sab_nl_nosym)) sab_nl_nosym => kpoint%sab_nl_nosym
393 :
394 873654 : END SUBROUTINE get_kpoint_info
395 :
396 : ! **************************************************************************************************
397 : !> \brief Set information in a kpoint environment
398 : !> \param kpoint The kpoint environment
399 : !> \param kp_scheme Type of kpoint grid
400 : !> \param nkp_grid Grid points
401 : !> \param kp_shift Shift of the grid
402 : !> \param symmetry use symmetry (atoms) to reduce kpoints
403 : !> \param verbose more output information
404 : !> \param full_grid don't reduce kpoints at all
405 : !> \param use_real_wfn real/complex wfn
406 : !> \param eps_geo accuracy of atom symmetry detection
407 : !> \param parallel_group_size kpoint group size
408 : !> \param kp_range kpoints distribution for local processor
409 : !> \param nkp number of kpoints
410 : !> \param xkp kpoint coordinates
411 : !> \param wkp kpoint weights
412 : !> \param para_env 'global' parallel environment
413 : !> \param blacs_env_all BLACS env for the total environment
414 : !> \param para_env_kp parallel environment of the kpoint calculation
415 : !> \param para_env_inter_kp parallel environment between kpoints
416 : !> \param blacs_env BLACS env for the kpoint group
417 : !> \param kp_env Information for each kpoint
418 : !> \param kp_aux_env ...
419 : !> \param mpools FM matrix pools for kpoint groups
420 : !> \param iogrp this kpoint group has the IO processor
421 : !> \param nkp_groups number of kpoint groups
422 : !> \param kp_dist kpoints distribution on groups
423 : !> \param cell_to_index given a cell triple, returns the real space index
424 : !> \param index_to_cell ...
425 : !> \param sab_nl neighbourlist that defines real space matrices
426 : !> \param sab_nl_nosym neighbourlist that defines real space matrices
427 : !> \author JGH
428 : ! **************************************************************************************************
429 764 : SUBROUTINE set_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, &
430 : full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, &
431 : para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, &
432 : kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, &
433 : sab_nl, sab_nl_nosym)
434 : TYPE(kpoint_type), INTENT(INOUT) :: kpoint
435 : CHARACTER(LEN=*), OPTIONAL :: kp_scheme
436 : INTEGER, DIMENSION(3), OPTIONAL :: nkp_grid
437 : REAL(KIND=dp), DIMENSION(3), OPTIONAL :: kp_shift
438 : LOGICAL, OPTIONAL :: symmetry, verbose, full_grid, &
439 : use_real_wfn
440 : REAL(KIND=dp), OPTIONAL :: eps_geo
441 : INTEGER, OPTIONAL :: parallel_group_size
442 : INTEGER, DIMENSION(2), OPTIONAL :: kp_range
443 : INTEGER, OPTIONAL :: nkp
444 : REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: xkp
445 : REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: wkp
446 : TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env
447 : TYPE(cp_blacs_env_type), OPTIONAL, POINTER :: blacs_env_all
448 : TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env_kp, para_env_inter_kp
449 : TYPE(cp_blacs_env_type), OPTIONAL, POINTER :: blacs_env
450 : TYPE(kpoint_env_p_type), DIMENSION(:), OPTIONAL, &
451 : POINTER :: kp_env, kp_aux_env
452 : TYPE(qs_matrix_pools_type), OPTIONAL, POINTER :: mpools
453 : LOGICAL, OPTIONAL :: iogrp
454 : INTEGER, OPTIONAL :: nkp_groups
455 : INTEGER, DIMENSION(:, :), OPTIONAL, POINTER :: kp_dist
456 : INTEGER, DIMENSION(:, :, :), OPTIONAL, POINTER :: cell_to_index
457 : INTEGER, DIMENSION(:, :), OPTIONAL, POINTER :: index_to_cell
458 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
459 : OPTIONAL, POINTER :: sab_nl, sab_nl_nosym
460 :
461 0 : IF (PRESENT(kp_scheme)) kpoint%kp_scheme = kp_scheme
462 764 : IF (PRESENT(nkp_grid)) kpoint%nkp_grid = nkp_grid
463 764 : IF (PRESENT(kp_shift)) kpoint%kp_shift = kp_shift
464 764 : IF (PRESENT(symmetry)) kpoint%symmetry = symmetry
465 764 : IF (PRESENT(verbose)) kpoint%verbose = verbose
466 764 : IF (PRESENT(full_grid)) kpoint%full_grid = full_grid
467 764 : IF (PRESENT(use_real_wfn)) kpoint%use_real_wfn = use_real_wfn
468 764 : IF (PRESENT(eps_geo)) kpoint%eps_geo = eps_geo
469 764 : IF (PRESENT(parallel_group_size)) kpoint%parallel_group_size = parallel_group_size
470 :
471 764 : IF (PRESENT(nkp)) kpoint%nkp = nkp
472 764 : IF (PRESENT(wkp)) kpoint%wkp => wkp
473 764 : IF (PRESENT(xkp)) kpoint%xkp => xkp
474 :
475 764 : IF (PRESENT(para_env)) kpoint%para_env => para_env
476 764 : IF (PRESENT(para_env_kp)) kpoint%para_env_kp => para_env_kp
477 764 : IF (PRESENT(para_env_inter_kp)) kpoint%para_env_inter_kp => para_env_inter_kp
478 764 : IF (PRESENT(blacs_env_all)) kpoint%blacs_env_all => blacs_env_all
479 764 : IF (PRESENT(blacs_env)) kpoint%blacs_env => blacs_env
480 :
481 764 : IF (PRESENT(iogrp)) kpoint%iogrp = iogrp
482 764 : IF (PRESENT(kp_range)) kpoint%kp_range = kp_range
483 764 : IF (PRESENT(nkp_groups)) kpoint%nkp_groups = nkp_groups
484 764 : IF (PRESENT(kp_dist)) kpoint%kp_dist => kp_dist
485 :
486 764 : IF (PRESENT(kp_env)) kpoint%kp_env => kp_env
487 764 : IF (PRESENT(kp_env)) kpoint%kp_aux_env => kp_aux_env
488 764 : IF (PRESENT(mpools)) kpoint%mpools => mpools
489 764 : IF (PRESENT(sab_nl)) kpoint%sab_nl => sab_nl
490 764 : IF (PRESENT(sab_nl_nosym)) kpoint%sab_nl_nosym => sab_nl_nosym
491 :
492 764 : IF (PRESENT(cell_to_index)) THEN
493 0 : IF (ASSOCIATED(kpoint%cell_to_index)) DEALLOCATE (kpoint%cell_to_index)
494 0 : kpoint%cell_to_index => cell_to_index
495 : END IF
496 :
497 764 : IF (PRESENT(index_to_cell)) THEN
498 0 : IF (ASSOCIATED(kpoint%index_to_cell)) DEALLOCATE (kpoint%index_to_cell)
499 0 : kpoint%index_to_cell => index_to_cell
500 : END IF
501 :
502 764 : END SUBROUTINE set_kpoint_info
503 :
504 : ! **************************************************************************************************
505 : !> \brief Read the kpoint input section
506 : !> \param kpoint The kpoint environment
507 : !> \param kpoint_section The input section
508 : !> \param a_vec ...
509 : !> \author JGH
510 : ! **************************************************************************************************
511 6548 : SUBROUTINE read_kpoint_section(kpoint, kpoint_section, a_vec)
512 : TYPE(kpoint_type), INTENT(INOUT) :: kpoint
513 : TYPE(section_vals_type), POINTER :: kpoint_section
514 : REAL(KIND=dp), DIMENSION(3, 3), INTENT(IN) :: a_vec
515 :
516 : CHARACTER(LEN=default_string_length) :: ustr
517 : CHARACTER(LEN=default_string_length), &
518 6548 : DIMENSION(:), POINTER :: tmpstringlist
519 : INTEGER :: i, n_rep, nval, wfntype
520 : LOGICAL :: available
521 : REAL(KIND=dp) :: ff
522 6548 : REAL(KIND=dp), DIMENSION(:), POINTER :: reallist
523 :
524 6548 : CALL section_vals_get(kpoint_section, explicit=available)
525 :
526 6548 : IF (available) THEN
527 156 : CALL section_vals_val_get(kpoint_section, "SCHEME", c_vals=tmpstringlist)
528 156 : nval = SIZE(tmpstringlist)
529 156 : CPASSERT(nval >= 1)
530 156 : kpoint%kp_scheme = tmpstringlist(1)
531 156 : CALL uppercase(kpoint%kp_scheme)
532 :
533 : ! SCHEME [None, Gamma, Monkhorst-Pack, MacDonald, General]
534 130 : SELECT CASE (kpoint%kp_scheme)
535 : CASE ("NONE")
536 : ! do nothing
537 : CASE ("GAMMA")
538 : ! do nothing
539 : CASE ("MONKHORST-PACK")
540 130 : CPASSERT(nval >= 4)
541 520 : DO i = 2, 4
542 520 : READ (tmpstringlist(i), *) kpoint%nkp_grid(i - 1)
543 : END DO
544 : CASE ("MACDONALD")
545 0 : CPASSERT(nval >= 7)
546 0 : DO i = 2, 4
547 0 : READ (tmpstringlist(i), *) kpoint%nkp_grid(i - 1)
548 : END DO
549 0 : DO i = 5, 7
550 0 : READ (tmpstringlist(i), *) kpoint%kp_shift(i - 4)
551 : END DO
552 : CASE ("GENERAL")
553 2 : CALL section_vals_val_get(kpoint_section, "UNITS", c_val=ustr)
554 2 : CALL uppercase(ustr)
555 2 : CALL section_vals_val_get(kpoint_section, "KPOINT", n_rep_val=n_rep)
556 2 : kpoint%nkp = n_rep
557 10 : ALLOCATE (kpoint%xkp(3, n_rep), kpoint%wkp(n_rep))
558 8 : DO i = 1, n_rep
559 : CALL section_vals_val_get(kpoint_section, "KPOINT", i_rep_val=i, &
560 6 : r_vals=reallist)
561 6 : nval = SIZE(reallist)
562 6 : CPASSERT(nval >= 4)
563 6 : SELECT CASE (ustr)
564 : CASE ("B_VECTOR")
565 24 : kpoint%xkp(1:3, i) = reallist(1:3)
566 : CASE ("CART_ANGSTROM")
567 : kpoint%xkp(1:3, i) = (reallist(1)*a_vec(1, 1:3) + &
568 : reallist(2)*a_vec(2, 1:3) + &
569 0 : reallist(3)*a_vec(3, 1:3))/twopi*angstrom
570 : CASE ("CART_BOHR")
571 : kpoint%xkp(1:3, i) = (reallist(1)*a_vec(1, 1:3) + &
572 : reallist(2)*a_vec(2, 1:3) + &
573 0 : reallist(3)*a_vec(3, 1:3))/twopi
574 : CASE DEFAULT
575 6 : CPABORT("Unknown Unit for kpoint definition")
576 : END SELECT
577 8 : kpoint%wkp(i) = reallist(4)
578 : END DO
579 8 : ff = 1.0_dp/SUM(kpoint%wkp(:))
580 10 : kpoint%wkp(:) = ff*kpoint%wkp(:)
581 : CASE DEFAULT
582 156 : CPABORT("")
583 : END SELECT
584 :
585 156 : CALL section_vals_val_get(kpoint_section, "SYMMETRY", l_val=kpoint%symmetry)
586 156 : CALL section_vals_val_get(kpoint_section, "WAVEFUNCTIONS", i_val=wfntype)
587 156 : CALL section_vals_val_get(kpoint_section, "VERBOSE", l_val=kpoint%verbose)
588 156 : CALL section_vals_val_get(kpoint_section, "FULL_GRID", l_val=kpoint%full_grid)
589 156 : CALL section_vals_val_get(kpoint_section, "EPS_GEO", r_val=kpoint%eps_geo)
590 : CALL section_vals_val_get(kpoint_section, "PARALLEL_GROUP_SIZE", &
591 156 : i_val=kpoint%parallel_group_size)
592 10 : SELECT CASE (wfntype)
593 : CASE (use_real_wfn)
594 10 : kpoint%use_real_wfn = .TRUE.
595 : CASE (use_complex_wfn)
596 146 : kpoint%use_real_wfn = .FALSE.
597 : CASE DEFAULT
598 156 : CPABORT("")
599 : END SELECT
600 :
601 : ELSE
602 6392 : kpoint%kp_scheme = "NONE"
603 : END IF
604 :
605 6548 : END SUBROUTINE read_kpoint_section
606 :
607 : ! **************************************************************************************************
608 : !> \brief Write information on the kpoints to output
609 : !> \param kpoint The kpoint environment
610 : !> \param dft_section DFT section information
611 : !> \author JGH
612 : ! **************************************************************************************************
613 6548 : SUBROUTINE write_kpoint_info(kpoint, dft_section)
614 : TYPE(kpoint_type), INTENT(IN) :: kpoint
615 : TYPE(section_vals_type), INTENT(IN) :: dft_section
616 :
617 : INTEGER :: i, punit
618 : TYPE(cp_logger_type), POINTER :: logger
619 :
620 6548 : NULLIFY (logger)
621 6548 : logger => cp_get_default_logger()
622 :
623 6548 : punit = cp_print_key_unit_nr(logger, dft_section, "PRINT%KPOINTS", extension=".Log")
624 6548 : IF (punit > 0) THEN
625 :
626 1781 : IF (kpoint%kp_scheme /= "NONE") THEN
627 31 : WRITE (punit, '(/," ",79("*"),/,T37,A,/," ",79("*"))') "Kpoints"
628 : END IF
629 1 : SELECT CASE (kpoint%kp_scheme)
630 : CASE ("NONE")
631 : ! be silent
632 : CASE ("GAMMA")
633 1 : WRITE (punit, '(A,T57,A)') ' BRILLOUIN|', ' Gamma-point calculation'
634 : CASE ("MONKHORST-PACK")
635 30 : WRITE (punit, '(A,T61,A20)') ' BRILLOUIN| K-point scheme ', ' Monkhorst-Pack'
636 30 : WRITE (punit, '(A,T66,3I5)') ' BRILLOUIN| K-Point grid', kpoint%nkp_grid
637 30 : WRITE (punit, '(A,T66,G15.6)') ' BRILLOUIN| Accuracy in Symmetry determination', kpoint%eps_geo
638 : CASE ("MACDONALD")
639 0 : WRITE (punit, '(A,T71,A10)') ' BRILLOUIN| K-point scheme ', ' MacDonald'
640 0 : WRITE (punit, '(A,T66,3I5)') ' BRILLOUIN| K-Point grid', kpoint%nkp_grid
641 0 : WRITE (punit, '(A,T51,3F10.4)') ' BRILLOUIN| K-Point shift', kpoint%kp_shift
642 0 : WRITE (punit, '(A,T66,G15.6)') ' BRILLOUIN| Accuracy in Symmetry determination', kpoint%eps_geo
643 : CASE ("GENERAL")
644 0 : WRITE (punit, '(A,T71,A10)') ' BRILLOUIN| K-point scheme ', ' General'
645 : CASE DEFAULT
646 1781 : CPABORT("")
647 : END SELECT
648 1781 : IF (kpoint%kp_scheme /= "NONE") THEN
649 31 : IF (kpoint%symmetry) THEN
650 5 : WRITE (punit, '(A,T76,A)') ' BRILLOUIN| K-Point point group symmetrization', ' ON'
651 : ELSE
652 26 : WRITE (punit, '(A,T76,A)') ' BRILLOUIN| K-Point point group symmetrization', ' OFF'
653 : END IF
654 31 : IF (kpoint%use_real_wfn) THEN
655 0 : WRITE (punit, '(A,T76,A)') ' BRILLOUIN| Wavefunction type', ' REAL'
656 : ELSE
657 31 : WRITE (punit, '(A,T73,A)') ' BRILLOUIN| Wavefunction type', ' COMPLEX'
658 : END IF
659 31 : IF (kpoint%full_grid) THEN
660 5 : WRITE (punit, '(A,T76,A)') ' BRILLOUIN| Use full k-point grid '
661 : END IF
662 31 : IF (kpoint%kp_scheme /= "GAMMA") THEN
663 30 : WRITE (punit, '(A,T71,I10)') ' BRILLOUIN| List of Kpoints [2 Pi/Bohr]', kpoint%nkp
664 : WRITE (punit, '(A,T30,A,T48,A,T63,A,T78,A)') &
665 30 : ' BRILLOUIN| Number ', 'Weight', 'X', 'Y', 'Z'
666 472 : DO i = 1, kpoint%nkp
667 442 : WRITE (punit, '(A,I5,3X,4F15.5)') ' BRILLOUIN| ', i, kpoint%wkp(i), &
668 914 : kpoint%xkp(1, i), kpoint%xkp(2, i), kpoint%xkp(3, i)
669 : END DO
670 : END IF
671 31 : WRITE (punit, '(" ",79("*"))')
672 : END IF
673 :
674 : END IF
675 6548 : CALL cp_print_key_finished_output(punit, logger, dft_section, "PRINT%KPOINTS")
676 :
677 6548 : END SUBROUTINE write_kpoint_info
678 :
679 : ! **************************************************************************************************
680 : !> \brief Create a single kpoint environment
681 : !> \param kp_env Single kpoint environment
682 : !> \author JGH
683 : ! **************************************************************************************************
684 1624 : SUBROUTINE kpoint_env_create(kp_env)
685 : TYPE(kpoint_env_type), POINTER :: kp_env
686 :
687 1624 : CPASSERT(.NOT. ASSOCIATED(kp_env))
688 :
689 1624 : ALLOCATE (kp_env)
690 :
691 1624 : kp_env%nkpoint = 0
692 1624 : kp_env%wkp = 0.0_dp
693 6496 : kp_env%xkp = 0.0_dp
694 1624 : kp_env%is_local = .FALSE.
695 :
696 1624 : NULLIFY (kp_env%mos)
697 1624 : NULLIFY (kp_env%pmat)
698 1624 : NULLIFY (kp_env%wmat)
699 1624 : NULLIFY (kp_env%smat)
700 1624 : NULLIFY (kp_env%amat)
701 :
702 1624 : END SUBROUTINE kpoint_env_create
703 :
704 : ! **************************************************************************************************
705 : !> \brief Release a single kpoint environment
706 : !> \param kp_env Single kpoint environment
707 : !> \author JGH
708 : ! **************************************************************************************************
709 1624 : SUBROUTINE kpoint_env_release(kp_env)
710 : TYPE(kpoint_env_type), POINTER :: kp_env
711 :
712 : INTEGER :: ic, is
713 :
714 1624 : IF (ASSOCIATED(kp_env)) THEN
715 :
716 1624 : IF (ASSOCIATED(kp_env%mos)) THEN
717 3520 : DO is = 1, SIZE(kp_env%mos, 2)
718 7298 : DO ic = 1, SIZE(kp_env%mos, 1)
719 5674 : CALL deallocate_mo_set(kp_env%mos(ic, is))
720 : END DO
721 : END DO
722 1624 : DEALLOCATE (kp_env%mos)
723 : END IF
724 :
725 1624 : CALL cp_fm_release(kp_env%pmat)
726 1624 : CALL cp_fm_release(kp_env%wmat)
727 1624 : CALL cp_fm_release(kp_env%smat)
728 1624 : CALL cp_fm_release(kp_env%amat)
729 :
730 1624 : DEALLOCATE (kp_env)
731 :
732 : END IF
733 :
734 1624 : END SUBROUTINE kpoint_env_release
735 :
736 : ! **************************************************************************************************
737 : !> \brief Get information from a single kpoint environment
738 : !> \param kpoint_env Single kpoint environment
739 : !> \param nkpoint Index of kpoint
740 : !> \param wkp Weight of kpoint
741 : !> \param xkp Coordinates of kpoint
742 : !> \param is_local Is this kpoint local (single cpu group)
743 : !> \param mos MOs of this kpoint
744 : !> \author JGH
745 : ! **************************************************************************************************
746 3356 : SUBROUTINE get_kpoint_env(kpoint_env, nkpoint, wkp, xkp, is_local, mos)
747 : TYPE(kpoint_env_type), INTENT(IN) :: kpoint_env
748 : INTEGER, OPTIONAL :: nkpoint
749 : REAL(KIND=dp), OPTIONAL :: wkp
750 : REAL(KIND=dp), DIMENSION(3), OPTIONAL :: xkp
751 : LOGICAL, OPTIONAL :: is_local
752 : TYPE(mo_set_type), DIMENSION(:, :), OPTIONAL, &
753 : POINTER :: mos
754 :
755 3356 : IF (PRESENT(nkpoint)) nkpoint = kpoint_env%nkpoint
756 3356 : IF (PRESENT(wkp)) wkp = kpoint_env%wkp
757 3356 : IF (PRESENT(xkp)) xkp = kpoint_env%xkp
758 3356 : IF (PRESENT(is_local)) is_local = kpoint_env%is_local
759 3356 : IF (PRESENT(mos)) mos => kpoint_env%mos
760 :
761 3356 : END SUBROUTINE get_kpoint_env
762 :
763 : ! **************************************************************************************************
764 : !> \brief Create a single kpoint symmetry environment
765 : !> \param kp_sym ...
766 : !> \author JGH
767 : ! **************************************************************************************************
768 8474 : SUBROUTINE kpoint_sym_create(kp_sym)
769 : TYPE(kpoint_sym_type), POINTER :: kp_sym
770 :
771 8474 : CPASSERT(.NOT. ASSOCIATED(kp_sym))
772 :
773 8474 : ALLOCATE (kp_sym)
774 :
775 8474 : kp_sym%nwght = 0
776 8474 : kp_sym%apply_symmetry = .FALSE.
777 :
778 8474 : NULLIFY (kp_sym%rot)
779 8474 : NULLIFY (kp_sym%xkp)
780 8474 : NULLIFY (kp_sym%f0)
781 :
782 8474 : END SUBROUTINE kpoint_sym_create
783 :
784 : ! **************************************************************************************************
785 : !> \brief Release a single kpoint symmetry environment
786 : !> \param kp_sym ...
787 : !> \author JGH
788 : ! **************************************************************************************************
789 8474 : SUBROUTINE kpoint_sym_release(kp_sym)
790 : TYPE(kpoint_sym_type), POINTER :: kp_sym
791 :
792 8474 : IF (ASSOCIATED(kp_sym)) THEN
793 :
794 8474 : IF (ASSOCIATED(kp_sym%rot)) THEN
795 0 : DEALLOCATE (kp_sym%rot)
796 : END IF
797 8474 : IF (ASSOCIATED(kp_sym%xkp)) THEN
798 0 : DEALLOCATE (kp_sym%xkp)
799 : END IF
800 8474 : IF (ASSOCIATED(kp_sym%f0)) THEN
801 0 : DEALLOCATE (kp_sym%f0)
802 : END IF
803 :
804 8474 : DEALLOCATE (kp_sym)
805 :
806 : END IF
807 :
808 8474 : END SUBROUTINE kpoint_sym_release
809 :
810 : ! **************************************************************************************************
811 :
812 0 : END MODULE kpoint_types
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