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post_scf_bandstructure_utils.F
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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
10!> \author Jan Wilhelm
11!> \date 07.2023
12! **************************************************************************************************
13MODULE post_scf_bandstructure_utils
14 USE atomic_kind_types, ONLY: atomic_kind_type,&
15 get_atomic_kind,&
16 get_atomic_kind_set
17 USE cell_types, ONLY: cell_type,&
18 get_cell,&
19 pbc
20 USE cp_blacs_env, ONLY: cp_blacs_env_type
21 USE cp_cfm_basic_linalg, ONLY: cp_cfm_scale
22 USE cp_cfm_cholesky, ONLY: cp_cfm_cholesky_decompose
23 USE cp_cfm_diag, ONLY: cp_cfm_geeig,&
24 cp_cfm_geeig_canon,&
25 cp_cfm_heevd
26 USE cp_cfm_types, ONLY: cp_cfm_create,&
27 cp_cfm_get_info,&
28 cp_cfm_release,&
29 cp_cfm_set_all,&
30 cp_cfm_to_cfm,&
31 cp_cfm_to_fm,&
32 cp_cfm_type,&
33 cp_fm_to_cfm
34 USE cp_control_types, ONLY: dft_control_type
35 USE cp_dbcsr_api, ONLY: &
36 dbcsr_create, dbcsr_deallocate_matrix, dbcsr_desymmetrize, dbcsr_p_type, dbcsr_set, &
37 dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, dbcsr_type_symmetric
38 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
39 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
40 copy_fm_to_dbcsr,&
41 dbcsr_allocate_matrix_set,&
42 dbcsr_deallocate_matrix_set
43 USE cp_files, ONLY: close_file,&
44 open_file
45 USE cp_fm_diag, ONLY: cp_fm_geeig_canon
46 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
47 cp_fm_struct_release,&
48 cp_fm_struct_type
49 USE cp_fm_types, ONLY: cp_fm_create,&
50 cp_fm_get_diag,&
51 cp_fm_get_info,&
52 cp_fm_release,&
53 cp_fm_set_all,&
54 cp_fm_to_fm,&
55 cp_fm_type
56 USE cp_log_handling, ONLY: cp_logger_get_default_io_unit
57 USE cp_parser_methods, ONLY: read_float_object
58 USE input_constants, ONLY: int_ldos_z,&
59 large_cell_gamma,&
60 small_cell_full_kp
61 USE input_section_types, ONLY: section_vals_get,&
62 section_vals_get_subs_vals,&
63 section_vals_type,&
64 section_vals_val_get
65 USE kinds, ONLY: default_string_length,&
66 dp,&
67 max_line_length
68 USE kpoint_methods, ONLY: kpoint_init_cell_index,&
69 rskp_transform
70 USE kpoint_types, ONLY: get_kpoint_info,&
71 kpoint_create,&
72 kpoint_type
73 USE machine, ONLY: m_walltime
74 USE mathconstants, ONLY: gaussi,&
75 twopi,&
76 z_one,&
77 z_zero
78 USE message_passing, ONLY: mp_para_env_type
79 USE parallel_gemm_api, ONLY: parallel_gemm
80 USE particle_types, ONLY: particle_type
81 USE physcon, ONLY: angstrom,&
82 evolt
83 USE post_scf_bandstructure_types, ONLY: band_edges_type,&
84 post_scf_bandstructure_type
85 USE pw_env_types, ONLY: pw_env_get,&
86 pw_env_type
87 USE pw_pool_types, ONLY: pw_pool_type
88 USE pw_types, ONLY: pw_c1d_gs_type,&
89 pw_r3d_rs_type
90 USE qs_collocate_density, ONLY: calculate_rho_elec
91 USE qs_environment_types, ONLY: get_qs_env,&
92 qs_environment_type
93 USE qs_ks_types, ONLY: qs_ks_env_type
94 USE qs_mo_types, ONLY: get_mo_set,&
95 mo_set_type
96 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
97 USE rpa_gw_im_time_util, ONLY: compute_weight_re_im,&
98 get_atom_index_from_basis_function_index
99 USE scf_control_types, ONLY: scf_control_type
100 USE soc_pseudopotential_methods, ONLY: v_soc_xyz_from_pseudopotential,&
101 remove_soc_outside_energy_window_mo
102 USE soc_pseudopotential_utils, ONLY: add_cfm_submat,&
103 add_dbcsr_submat,&
104 cfm_add_on_diag,&
105 create_cfm_double,&
106 get_cfm_submat
107#include "base/base_uses.f90"
108
109 IMPLICIT NONE
110
111 PRIVATE
112
113 PUBLIC :: create_and_init_bs_env, &
114 dos_pdos_ldos, cfm_ikp_from_fm_gamma, mic_contribution_from_ikp, &
115 compute_xkp, kpoint_init_cell_index_simple, rsmat_to_kp, soc, &
116 get_vbm_cbm_bandgaps, get_all_vbm_cbm_bandgaps
117
118 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'post_scf_bandstructure_utils'
119
120CONTAINS
121
122! **************************************************************************************************
123!> \brief ...
124!> \param qs_env ...
125!> \param bs_env ...
126!> \param post_scf_bandstructure_section ...
127! **************************************************************************************************
128 SUBROUTINE create_and_init_bs_env(qs_env, bs_env, post_scf_bandstructure_section)
129 TYPE(qs_environment_type), POINTER :: qs_env
130 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
131 TYPE(section_vals_type), POINTER :: post_scf_bandstructure_section
132
133 CHARACTER(LEN=*), PARAMETER :: routinen = 'create_and_init_bs_env'
134
135 INTEGER :: handle
136
137 CALL timeset(routinen, handle)
138
139 ALLOCATE (bs_env)
140
141 CALL print_header(bs_env)
142
143 CALL read_bandstructure_input_parameters(bs_env, post_scf_bandstructure_section)
144
145 CALL get_parameters_from_qs_env(qs_env, bs_env)
146
147 CALL set_heuristic_parameters(bs_env)
148
149 SELECT CASE (bs_env%small_cell_full_kp_or_large_cell_Gamma)
150 CASE (large_cell_gamma)
151
152 CALL setup_kpoints_dos_large_cell_gamma(qs_env, bs_env, bs_env%kpoints_DOS)
153
154 CALL allocate_and_fill_fm_ks_fm_s(qs_env, bs_env)
155
156 CALL diagonalize_ks_matrix(bs_env)
157
158 CALL check_positive_definite_overlap_mat(bs_env, qs_env)
159
160 CASE (small_cell_full_kp)
161
162 CALL setup_kpoints_scf_desymm(qs_env, bs_env, bs_env%kpoints_scf_desymm, .true.)
163 CALL setup_kpoints_scf_desymm(qs_env, bs_env, bs_env%kpoints_scf_desymm_2, .false.)
164
165 CALL setup_kpoints_dos_small_cell_full_kp(bs_env, bs_env%kpoints_DOS)
166
167 CALL allocate_and_fill_fm_ks_fm_s(qs_env, bs_env)
168
169 CALL compute_cfm_mo_coeff_kp_and_eigenval_scf_kp(qs_env, bs_env)
170
171 END SELECT
172
173 CALL timestop(handle)
174
175 END SUBROUTINE create_and_init_bs_env
176
177! **************************************************************************************************
178!> \brief ...
179!> \param bs_env ...
180!> \param bs_sec ...
181! **************************************************************************************************
182 SUBROUTINE read_bandstructure_input_parameters(bs_env, bs_sec)
183 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
184 TYPE(section_vals_type), POINTER :: bs_sec
185
186 CHARACTER(LEN=*), PARAMETER :: routinen = 'read_bandstructure_input_parameters'
187
188 CHARACTER(LEN=default_string_length), &
189 DIMENSION(:), POINTER :: string_ptr
190 CHARACTER(LEN=max_line_length) :: error_msg
191 INTEGER :: handle, i, ikp
192 TYPE(section_vals_type), POINTER :: gw_sec, kp_bs_sec, ldos_sec, soc_sec
193
194 CALL timeset(routinen, handle)
195
196 NULLIFY (gw_sec)
197 gw_sec => section_vals_get_subs_vals(bs_sec, "GW")
198 CALL section_vals_get(gw_sec, explicit=bs_env%do_gw)
199
200 NULLIFY (soc_sec)
201 soc_sec => section_vals_get_subs_vals(bs_sec, "SOC")
202 CALL section_vals_get(soc_sec, explicit=bs_env%do_soc)
203
204 CALL section_vals_val_get(soc_sec, "ENERGY_WINDOW", r_val=bs_env%energy_window_soc)
205
206 CALL section_vals_val_get(bs_sec, "DOS%KPOINTS", i_vals=bs_env%nkp_grid_DOS_input)
207 CALL section_vals_val_get(bs_sec, "DOS%ENERGY_WINDOW", r_val=bs_env%energy_window_DOS)
208 CALL section_vals_val_get(bs_sec, "DOS%ENERGY_STEP", r_val=bs_env%energy_step_DOS)
209 CALL section_vals_val_get(bs_sec, "DOS%BROADENING", r_val=bs_env%broadening_DOS)
210
211 NULLIFY (ldos_sec)
212 ldos_sec => section_vals_get_subs_vals(bs_sec, "DOS%LDOS")
213 CALL section_vals_get(ldos_sec, explicit=bs_env%do_ldos)
214
215 CALL section_vals_val_get(ldos_sec, "INTEGRATION", i_val=bs_env%int_ldos_xyz)
216 CALL section_vals_val_get(ldos_sec, "BIN_MESH", i_vals=bs_env%bin_mesh)
217
218 NULLIFY (kp_bs_sec)
219 kp_bs_sec => section_vals_get_subs_vals(bs_sec, "BANDSTRUCTURE_PATH")
220 CALL section_vals_val_get(kp_bs_sec, "NPOINTS", i_val=bs_env%input_kp_bs_npoints)
221 CALL section_vals_val_get(kp_bs_sec, "SPECIAL_POINT", n_rep_val=bs_env%input_kp_bs_n_sp_pts)
222
223 ! read special points for band structure
224 ALLOCATE (bs_env%xkp_special(3, bs_env%input_kp_bs_n_sp_pts))
225 DO ikp = 1, bs_env%input_kp_bs_n_sp_pts
226 CALL section_vals_val_get(kp_bs_sec, "SPECIAL_POINT", i_rep_val=ikp, c_vals=string_ptr)
227 cpassert(SIZE(string_ptr(:), 1) == 4)
228 DO i = 1, 3
229 CALL read_float_object(string_ptr(i + 1), bs_env%xkp_special(i, ikp), error_msg)
230 IF (len_trim(error_msg) > 0) cpabort(trim(error_msg))
231 END DO
232 END DO
233
234 CALL timestop(handle)
235
236 END SUBROUTINE read_bandstructure_input_parameters
237
238! **************************************************************************************************
239!> \brief ...
240!> \param bs_env ...
241! **************************************************************************************************
242 SUBROUTINE print_header(bs_env)
243
244 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
245
246 CHARACTER(LEN=*), PARAMETER :: routinen = 'print_header'
247
248 INTEGER :: handle, u
249
250 CALL timeset(routinen, handle)
251
252 bs_env%unit_nr = cp_logger_get_default_io_unit()
253
254 u = bs_env%unit_nr
255
256 IF (u > 0) THEN
257 WRITE (u, '(T2,A)') ' '
258 WRITE (u, '(T2,A)') repeat('-', 79)
259 WRITE (u, '(T2,A,A78)') '-', '-'
260 WRITE (u, '(T2,A,A51,A27)') '-', 'BANDSTRUCTURE CALCULATION', '-'
261 WRITE (u, '(T2,A,A78)') '-', '-'
262 WRITE (u, '(T2,A)') repeat('-', 79)
263 WRITE (u, '(T2,A)') ' '
264 END IF
265
266 CALL timestop(handle)
267
268 END SUBROUTINE print_header
269
270! **************************************************************************************************
271!> \brief ...
272!> \param qs_env ...
273!> \param bs_env ...
274!> \param kpoints ...
275! **************************************************************************************************
276 SUBROUTINE setup_kpoints_dos_large_cell_gamma(qs_env, bs_env, kpoints)
277
278 TYPE(qs_environment_type), POINTER :: qs_env
279 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
280 TYPE(kpoint_type), POINTER :: kpoints
281
282 CHARACTER(LEN=*), PARAMETER :: routinen = 'setup_kpoints_DOS_large_cell_Gamma'
283
284 INTEGER :: handle, i_dim, i_kp_in_line, &
285 i_special_kp, ikk, n_kp_in_line, &
286 n_special_kp, nkp, nkp_only_bs, &
287 nkp_only_dos, u
288 INTEGER, DIMENSION(3) :: nkp_grid, periodic
289
290 CALL timeset(routinen, handle)
291
292 ! routine adapted from mp2_integrals.F
293 NULLIFY (kpoints)
294 CALL kpoint_create(kpoints)
295
296 kpoints%kp_scheme = "GENERAL"
297
298 n_special_kp = bs_env%input_kp_bs_n_sp_pts
299 n_kp_in_line = bs_env%input_kp_bs_npoints
300
301 periodic(1:3) = bs_env%periodic(1:3)
302
303 DO i_dim = 1, 3
304
305 cpassert(periodic(i_dim) == 0 .OR. periodic(i_dim) == 1)
306
307 IF (bs_env%nkp_grid_DOS_input(i_dim) < 0) THEN
308 IF (periodic(i_dim) == 1) nkp_grid(i_dim) = 2
309 IF (periodic(i_dim) == 0) nkp_grid(i_dim) = 1
310 ELSE
311 nkp_grid(i_dim) = bs_env%nkp_grid_DOS_input(i_dim)
312 END IF
313
314 END DO
315
316 ! use the k <-> -k symmetry to reduce the number of kpoints
317 IF (nkp_grid(1) > 1) THEN
318 nkp_only_dos = (nkp_grid(1) + 1)/2*nkp_grid(2)*nkp_grid(3)
319 ELSE IF (nkp_grid(2) > 1) THEN
320 nkp_only_dos = nkp_grid(1)*(nkp_grid(2) + 1)/2*nkp_grid(3)
321 ELSE IF (nkp_grid(3) > 1) THEN
322 nkp_only_dos = nkp_grid(1)*nkp_grid(2)*(nkp_grid(3) + 1)/2
323 ELSE
324 nkp_only_dos = 1
325 END IF
326
327 ! we will compute the GW QP levels for all k's in the bandstructure path but also
328 ! for all k-points from the SCF (e.g. for DOS or for self-consistent GW)
329 IF (n_special_kp > 0) THEN
330 nkp_only_bs = n_kp_in_line*(n_special_kp - 1) + 1
331 ELSE
332 nkp_only_bs = 0
333 END IF
334
335 nkp = nkp_only_dos + nkp_only_bs
336
337 kpoints%nkp_grid(1:3) = nkp_grid(1:3)
338 kpoints%nkp = nkp
339
340 bs_env%nkp_bs_and_DOS = nkp
341 bs_env%nkp_only_bs = nkp_only_bs
342 bs_env%nkp_only_DOS = nkp_only_dos
343
344 ALLOCATE (kpoints%xkp(3, nkp), kpoints%wkp(nkp))
345 kpoints%wkp(1:nkp_only_dos) = 1.0_dp/real(nkp_only_dos, kind=dp)
346
347 CALL compute_xkp(kpoints%xkp, 1, nkp_only_dos, nkp_grid)
348
349 IF (n_special_kp > 0) THEN
350 kpoints%xkp(1:3, nkp_only_dos + 1) = bs_env%xkp_special(1:3, 1)
351 ikk = nkp_only_dos + 1
352 DO i_special_kp = 2, n_special_kp
353 DO i_kp_in_line = 1, n_kp_in_line
354 ikk = ikk + 1
355 kpoints%xkp(1:3, ikk) = bs_env%xkp_special(1:3, i_special_kp - 1) + &
356 REAL(i_kp_in_line, kind=dp)/real(n_kp_in_line, kind=dp)* &
357 (bs_env%xkp_special(1:3, i_special_kp) - &
358 bs_env%xkp_special(1:3, i_special_kp - 1))
359 kpoints%wkp(ikk) = 0.0_dp
360 END DO
361 END DO
362 END IF
363
364 CALL kpoint_init_cell_index_simple(kpoints, qs_env)
365
366 u = bs_env%unit_nr
367
368 IF (u > 0) THEN
369 IF (nkp_only_bs > 0) THEN
370 WRITE (u, fmt="(T2,1A,T77,I4)") &
371 "Number of special k-points for the bandstructure", n_special_kp
372 WRITE (u, fmt="(T2,1A,T77,I4)") "Number of k-points for the bandstructure", nkp
373 WRITE (u, fmt="(T2,1A,T69,3I4)") &
374 "K-point mesh for the density of states (DOS)", nkp_grid(1:3)
375 ELSE
376 WRITE (u, fmt="(T2,1A,T69,3I4)") &
377 "K-point mesh for the density of states (DOS) and the self-energy", nkp_grid(1:3)
378 END IF
379 END IF
380
381 CALL timestop(handle)
382
383 END SUBROUTINE setup_kpoints_dos_large_cell_gamma
384
385! **************************************************************************************************
386!> \brief ...
387!> \param qs_env ...
388!> \param bs_env ...
389!> \param kpoints ...
390!> \param do_print ...
391! **************************************************************************************************
392 SUBROUTINE setup_kpoints_scf_desymm(qs_env, bs_env, kpoints, do_print)
393 TYPE(qs_environment_type), POINTER :: qs_env
394 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
395 TYPE(kpoint_type), POINTER :: kpoints
396
397 CHARACTER(LEN=*), PARAMETER :: routinen = 'setup_kpoints_scf_desymm'
398
399 INTEGER :: handle, i_cell_x, i_dim, img, j_cell_y, &
400 k_cell_z, nimages, nkp, u
401 INTEGER, DIMENSION(3) :: cell_grid, cixd, nkp_grid
402 TYPE(kpoint_type), POINTER :: kpoints_scf
403
404 LOGICAL:: do_print
405
406 CALL timeset(routinen, handle)
407
408 NULLIFY (kpoints)
409 CALL kpoint_create(kpoints)
410
411 CALL get_qs_env(qs_env=qs_env, kpoints=kpoints_scf)
412
413 nkp_grid(1:3) = kpoints_scf%nkp_grid(1:3)
414 nkp = nkp_grid(1)*nkp_grid(2)*nkp_grid(3)
415
416 ! we need in periodic directions at least 4 k-points in the SCF
417 DO i_dim = 1, 3
418 IF (bs_env%periodic(i_dim) == 1) THEN
419 cpassert(nkp_grid(i_dim) .GE. 4)
420 END IF
421 END DO
422
423 kpoints%kp_scheme = "GENERAL"
424 kpoints%nkp_grid(1:3) = nkp_grid(1:3)
425 kpoints%nkp = nkp
426 bs_env%nkp_scf_desymm = nkp
427
428 ALLOCATE (kpoints%xkp(1:3, nkp))
429 CALL compute_xkp(kpoints%xkp, 1, nkp, nkp_grid)
430
431 ALLOCATE (kpoints%wkp(nkp))
432 kpoints%wkp(:) = 1.0_dp/real(nkp, kind=dp)
433
434 ! for example 4x3x6 kpoint grid -> 3x3x5 cell grid because we need the same number of
435 ! neighbor cells on both sides of the unit cell
436 cell_grid(1:3) = nkp_grid(1:3) - modulo(nkp_grid(1:3) + 1, 2)
437
438 ! cell index: for example for x: from -n_x/2 to +n_x/2, n_x: number of cells in x direction
439 cixd(1:3) = cell_grid(1:3)/2
440
441 nimages = cell_grid(1)*cell_grid(2)*cell_grid(3)
442
443 bs_env%nimages_scf_desymm = nimages
444 bs_env%cell_grid_scf_desymm(1:3) = cell_grid(1:3)
445
446 IF (ASSOCIATED(kpoints%index_to_cell)) DEALLOCATE (kpoints%index_to_cell)
447 IF (ASSOCIATED(kpoints%cell_to_index)) DEALLOCATE (kpoints%cell_to_index)
448
449 ALLOCATE (kpoints%cell_to_index(-cixd(1):cixd(1), -cixd(2):cixd(2), -cixd(3):cixd(3)))
450 ALLOCATE (kpoints%index_to_cell(nimages, 3))
451
452 img = 0
453 DO i_cell_x = -cixd(1), cixd(1)
454 DO j_cell_y = -cixd(2), cixd(2)
455 DO k_cell_z = -cixd(3), cixd(3)
456 img = img + 1
457 kpoints%cell_to_index(i_cell_x, j_cell_y, k_cell_z) = img
458 kpoints%index_to_cell(img, 1:3) = (/i_cell_x, j_cell_y, k_cell_z/)
459 END DO
460 END DO
461 END DO
462
463 u = bs_env%unit_nr
464 IF (u > 0 .AND. do_print) THEN
465 WRITE (u, fmt="(T2,A,I49)") χΣ"Number of cells for G, , W, ", nimages
466 END IF
467
468 CALL timestop(handle)
469
470 END SUBROUTINE setup_kpoints_scf_desymm
471
472! **************************************************************************************************
473!> \brief ...
474!> \param bs_env ...
475!> \param kpoints ...
476! **************************************************************************************************
477 SUBROUTINE setup_kpoints_dos_small_cell_full_kp(bs_env, kpoints)
478
479 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
480 TYPE(kpoint_type), POINTER :: kpoints
481
482 CHARACTER(LEN=*), PARAMETER :: routinen = 'setup_kpoints_DOS_small_cell_full_kp'
483
484 INTEGER :: handle, i_kp_in_line, i_special_kp, ikk, &
485 n_kp_in_line, n_special_kp, nkp, &
486 nkp_only_bs, nkp_scf_desymm, u
487
488 CALL timeset(routinen, handle)
489
490 ! routine adapted from mp2_integrals.F
491 NULLIFY (kpoints)
492 CALL kpoint_create(kpoints)
493
494 n_special_kp = bs_env%input_kp_bs_n_sp_pts
495 n_kp_in_line = bs_env%input_kp_bs_npoints
496 nkp_scf_desymm = bs_env%nkp_scf_desymm
497
498 ! we will compute the GW QP levels for all k's in the bandstructure path but also
499 ! for all k-points from the SCF (e.g. for DOS or for self-consistent GW)
500 IF (n_special_kp > 0) THEN
501 nkp_only_bs = n_kp_in_line*(n_special_kp - 1) + 1
502 ELSE
503 nkp_only_bs = 0
504 END IF
505 nkp = nkp_only_bs + nkp_scf_desymm
506
507 ALLOCATE (kpoints%xkp(3, nkp))
508 ALLOCATE (kpoints%wkp(nkp))
509
510 kpoints%nkp = nkp
511
512 bs_env%nkp_bs_and_DOS = nkp
513 bs_env%nkp_only_bs = nkp_only_bs
514 bs_env%nkp_only_DOS = nkp_scf_desymm
515
516 kpoints%xkp(1:3, 1:nkp_scf_desymm) = bs_env%kpoints_scf_desymm%xkp(1:3, 1:nkp_scf_desymm)
517 kpoints%wkp(1:nkp_scf_desymm) = 1.0_dp/real(nkp_scf_desymm, kind=dp)
518
519 IF (n_special_kp > 0) THEN
520 kpoints%xkp(1:3, nkp_scf_desymm + 1) = bs_env%xkp_special(1:3, 1)
521 ikk = nkp_scf_desymm + 1
522 DO i_special_kp = 2, n_special_kp
523 DO i_kp_in_line = 1, n_kp_in_line
524 ikk = ikk + 1
525 kpoints%xkp(1:3, ikk) = bs_env%xkp_special(1:3, i_special_kp - 1) + &
526 REAL(i_kp_in_line, kind=dp)/real(n_kp_in_line, kind=dp)* &
527 (bs_env%xkp_special(1:3, i_special_kp) - &
528 bs_env%xkp_special(1:3, i_special_kp - 1))
529 kpoints%wkp(ikk) = 0.0_dp
530 END DO
531 END DO
532 END IF
533
534 IF (ASSOCIATED(kpoints%index_to_cell)) DEALLOCATE (kpoints%index_to_cell)
535
536 ALLOCATE (kpoints%index_to_cell(bs_env%nimages_scf_desymm, 3))
537 kpoints%index_to_cell(:, :) = bs_env%kpoints_scf_desymm%index_to_cell(:, :)
538
539 u = bs_env%unit_nr
540
541 IF (u > 0) THEN
542 WRITE (u, fmt="(T2,1A,T77,I4)") "Number of special k-points for the bandstructure", &
543 n_special_kp
544 WRITE (u, fmt="(T2,1A,T77,I4)") "Number of k-points for the bandstructure", nkp
545 END IF
546
547 CALL timestop(handle)
548
549 END SUBROUTINE setup_kpoints_dos_small_cell_full_kp
550
551! **************************************************************************************************
552!> \brief ...
553!> \param qs_env ...
554!> \param bs_env ...
555! **************************************************************************************************
556 SUBROUTINE compute_cfm_mo_coeff_kp_and_eigenval_scf_kp(qs_env, bs_env)
557 TYPE(qs_environment_type), POINTER :: qs_env
558 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
559
560 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_cfm_mo_coeff_kp_and_eigenval_scf_kp'
561
562 INTEGER :: handle, ikp, ispin, nkp_bs_and_dos
563 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index_scf
564 REAL(kind=dp) :: cbm, vbm
565 REAL(kind=dp), DIMENSION(3) :: xkp
566 TYPE(cp_cfm_type) :: cfm_ks, cfm_mos, cfm_s
567 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_s
568 TYPE(kpoint_type), POINTER :: kpoints_scf
569 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
570 POINTER :: sab_nl
571
572 CALL timeset(routinen, handle)
573
574 CALL get_qs_env(qs_env, &
575 matrix_ks_kp=matrix_ks, &
576 matrix_s_kp=matrix_s, &
577 kpoints=kpoints_scf)
578
579 NULLIFY (sab_nl)
580 CALL get_kpoint_info(kpoints_scf, sab_nl=sab_nl, cell_to_index=cell_to_index_scf)
581
582 CALL cp_cfm_create(cfm_ks, bs_env%cfm_work_mo%matrix_struct)
583 CALL cp_cfm_create(cfm_s, bs_env%cfm_work_mo%matrix_struct)
584 CALL cp_cfm_create(cfm_mos, bs_env%cfm_work_mo%matrix_struct)
585
586 ! nkp_bs_and_DOS contains desymmetrized k-point mesh from SCF and k-points from GW bandstructure
587 nkp_bs_and_dos = bs_env%nkp_bs_and_DOS
588
589 ALLOCATE (bs_env%eigenval_G0W0(bs_env%n_ao, nkp_bs_and_dos, bs_env%n_spin))
590 ALLOCATE (bs_env%eigenval_HF(bs_env%n_ao, nkp_bs_and_dos, bs_env%n_spin))
591 ALLOCATE (bs_env%cfm_mo_coeff_kp(nkp_bs_and_dos, bs_env%n_spin))
592 ALLOCATE (bs_env%cfm_ks_kp(nkp_bs_and_dos, bs_env%n_spin))
593 ALLOCATE (bs_env%cfm_s_kp(nkp_bs_and_dos))
594 DO ikp = 1, nkp_bs_and_dos
595 DO ispin = 1, bs_env%n_spin
596 CALL cp_cfm_create(bs_env%cfm_mo_coeff_kp(ikp, ispin), bs_env%cfm_work_mo%matrix_struct)
597 CALL cp_cfm_create(bs_env%cfm_ks_kp(ikp, ispin), bs_env%cfm_work_mo%matrix_struct)
598 END DO
599 CALL cp_cfm_create(bs_env%cfm_s_kp(ikp), bs_env%cfm_work_mo%matrix_struct)
600 END DO
601
602 DO ispin = 1, bs_env%n_spin
603 DO ikp = 1, nkp_bs_and_dos
604
605 xkp(1:3) = bs_env%kpoints_DOS%xkp(1:3, ikp)
606
607 ! h^KS^R -> h^KS(k)
608 CALL rsmat_to_kp(matrix_ks, ispin, xkp, cell_to_index_scf, sab_nl, bs_env, cfm_ks)
609
610 ! S^R -> S(k)
611 CALL rsmat_to_kp(matrix_s, 1, xkp, cell_to_index_scf, sab_nl, bs_env, cfm_s)
612
613 ! we store the complex KS matrix as fm matrix because the infrastructure for fm is
614 ! much nicer compared to cfm
615 CALL cp_cfm_to_cfm(cfm_ks, bs_env%cfm_ks_kp(ikp, ispin))
616 CALL cp_cfm_to_cfm(cfm_s, bs_env%cfm_s_kp(ikp))
617
618 ! Diagonalize KS-matrix via Rothaan-Hall equation:
619 ! H^KS(k) C(k) = S(k) C(k) ε(k)
620 CALL cp_cfm_geeig_canon(cfm_ks, cfm_s, cfm_mos, &
621 bs_env%eigenval_scf(:, ikp, ispin), &
622 bs_env%cfm_work_mo, bs_env%eps_eigval_mat_s)
623
624 ! we store the complex MO coeff as fm matrix because the infrastructure for fm is
625 ! much nicer compared to cfm
626 CALL cp_cfm_to_cfm(cfm_mos, bs_env%cfm_mo_coeff_kp(ikp, ispin))
627
628 END DO
629
630 vbm = maxval(bs_env%eigenval_scf(bs_env%n_occ(ispin), :, ispin))
631 cbm = minval(bs_env%eigenval_scf(bs_env%n_occ(ispin) + 1, :, ispin))
632
633 bs_env%e_fermi(ispin) = 0.5_dp*(vbm + cbm)
634
635 END DO
636
637 CALL get_vbm_cbm_bandgaps(bs_env%band_edges_scf, bs_env%eigenval_scf, bs_env)
638
639 CALL cp_cfm_release(cfm_ks)
640 CALL cp_cfm_release(cfm_s)
641 CALL cp_cfm_release(cfm_mos)
642
643 CALL timestop(handle)
644
645 END SUBROUTINE compute_cfm_mo_coeff_kp_and_eigenval_scf_kp
646
647! **************************************************************************************************
648!> \brief ...
649!> \param mat_rs ...
650!> \param ispin ...
651!> \param xkp ...
652!> \param cell_to_index_scf ...
653!> \param sab_nl ...
654!> \param bs_env ...
655!> \param cfm_kp ...
656!> \param imag_rs_mat ...
657! **************************************************************************************************
658 SUBROUTINE rsmat_to_kp(mat_rs, ispin, xkp, cell_to_index_scf, sab_nl, bs_env, cfm_kp, imag_rs_mat)
659 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_rs
660 INTEGER :: ispin
661 REAL(kind=dp), DIMENSION(3) :: xkp
662 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index_scf
663 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
664 POINTER :: sab_nl
665 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
666 TYPE(cp_cfm_type) :: cfm_kp
667 LOGICAL, OPTIONAL :: imag_rs_mat
668
669 CHARACTER(LEN=*), PARAMETER :: routinen = 'rsmat_to_kp'
670
671 INTEGER :: handle
672 LOGICAL :: imag_rs_mat_private
673 TYPE(dbcsr_type), POINTER :: cmat, nsmat, rmat
674
675 CALL timeset(routinen, handle)
676
677 ALLOCATE (rmat, cmat, nsmat)
678
679 imag_rs_mat_private = .false.
680 IF (PRESENT(imag_rs_mat)) imag_rs_mat_private = imag_rs_mat
681
682 IF (imag_rs_mat_private) THEN
683 CALL dbcsr_create(rmat, template=mat_rs(1, 1)%matrix, matrix_type=dbcsr_type_antisymmetric)
684 CALL dbcsr_create(cmat, template=mat_rs(1, 1)%matrix, matrix_type=dbcsr_type_symmetric)
685 ELSE
686 CALL dbcsr_create(rmat, template=mat_rs(1, 1)%matrix, matrix_type=dbcsr_type_symmetric)
687 CALL dbcsr_create(cmat, template=mat_rs(1, 1)%matrix, matrix_type=dbcsr_type_antisymmetric)
688 END IF
689 CALL dbcsr_create(nsmat, template=mat_rs(1, 1)%matrix, matrix_type=dbcsr_type_no_symmetry)
690 CALL cp_dbcsr_alloc_block_from_nbl(rmat, sab_nl)
691 CALL cp_dbcsr_alloc_block_from_nbl(cmat, sab_nl)
692
693 CALL dbcsr_set(rmat, 0.0_dp)
694 CALL dbcsr_set(cmat, 0.0_dp)
695 CALL rskp_transform(rmatrix=rmat, cmatrix=cmat, rsmat=mat_rs, ispin=ispin, &
696 xkp=xkp, cell_to_index=cell_to_index_scf, sab_nl=sab_nl)
697
698 CALL dbcsr_desymmetrize(rmat, nsmat)
699 CALL copy_dbcsr_to_fm(nsmat, bs_env%fm_work_mo(1))
700 CALL dbcsr_desymmetrize(cmat, nsmat)
701 CALL copy_dbcsr_to_fm(nsmat, bs_env%fm_work_mo(2))
702 CALL cp_fm_to_cfm(bs_env%fm_work_mo(1), bs_env%fm_work_mo(2), cfm_kp)
703
704 CALL dbcsr_deallocate_matrix(rmat)
705 CALL dbcsr_deallocate_matrix(cmat)
706 CALL dbcsr_deallocate_matrix(nsmat)
707
708 CALL timestop(handle)
709
710 END SUBROUTINE rsmat_to_kp
711
712! **************************************************************************************************
713!> \brief ...
714!> \param bs_env ...
715! **************************************************************************************************
716 SUBROUTINE diagonalize_ks_matrix(bs_env)
717 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
718
719 CHARACTER(LEN=*), PARAMETER :: routinen = 'diagonalize_ks_matrix'
720
721 INTEGER :: handle, ispin
722 REAL(kind=dp) :: cbm, vbm
723
724 CALL timeset(routinen, handle)
725
726 ALLOCATE (bs_env%eigenval_scf_Gamma(bs_env%n_ao, bs_env%n_spin))
727
728 DO ispin = 1, bs_env%n_spin
729
730 ! use work matrices because the matrices are overwritten in cp_fm_geeig_canon
731 CALL cp_fm_to_fm(bs_env%fm_ks_Gamma(ispin), bs_env%fm_work_mo(1))
732 CALL cp_fm_to_fm(bs_env%fm_s_Gamma, bs_env%fm_work_mo(2))
733
734 ! diagonalize the Kohn-Sham matrix to obtain MO coefficients and SCF eigenvalues
735 ! (at the Gamma-point)
736 CALL cp_fm_geeig_canon(bs_env%fm_work_mo(1), &
737 bs_env%fm_work_mo(2), &
738 bs_env%fm_mo_coeff_Gamma(ispin), &
739 bs_env%eigenval_scf_Gamma(:, ispin), &
740 bs_env%fm_work_mo(3), &
741 bs_env%eps_eigval_mat_s)
742
743 vbm = bs_env%eigenval_scf_Gamma(bs_env%n_occ(ispin), ispin)
744 cbm = bs_env%eigenval_scf_Gamma(bs_env%n_occ(ispin) + 1, ispin)
745
746 bs_env%band_edges_scf_Gamma(ispin)%VBM = vbm
747 bs_env%band_edges_scf_Gamma(ispin)%CBM = cbm
748 bs_env%e_fermi(ispin) = 0.5_dp*(vbm + cbm)
749
750 END DO
751
752 CALL timestop(handle)
753
754 END SUBROUTINE diagonalize_ks_matrix
755
756! **************************************************************************************************
757!> \brief ...
758!> \param bs_env ...
759!> \param qs_env ...
760! **************************************************************************************************
761 SUBROUTINE check_positive_definite_overlap_mat(bs_env, qs_env)
762 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
763 TYPE(qs_environment_type), POINTER :: qs_env
764
765 CHARACTER(LEN=*), PARAMETER :: routinen = 'check_positive_definite_overlap_mat'
766
767 INTEGER :: handle, ikp, info, u
768 TYPE(cp_cfm_type) :: cfm_s_ikp
769
770 CALL timeset(routinen, handle)
771
772 DO ikp = 1, bs_env%kpoints_DOS%nkp
773
774 ! get S_µν(k_i) from S_µν(k=0)
775 CALL cfm_ikp_from_fm_gamma(cfm_s_ikp, bs_env%fm_s_Gamma, &
776 ikp, qs_env, bs_env%kpoints_DOS, "ORB")
777
778 ! check whether S_µν(k_i) is positive definite
779 CALL cp_cfm_cholesky_decompose(matrix=cfm_s_ikp, n=bs_env%n_ao, info_out=info)
780
781 ! check if Cholesky decomposition failed (Cholesky decomposition only works for
782 ! positive definite matrices
783 IF (info .NE. 0) THEN
784 u = bs_env%unit_nr
785
786 IF (u > 0) THEN
787 WRITE (u, fmt="(T2,A)") ""
788 WRITE (u, fmt="(T2,A)") "ERROR: The Cholesky decomposition "// &
789 "of the k-point overlap matrix failed. This is"
790 WRITE (u, fmt="(T2,A)") "because the algorithm is "// &
791 "only correct in the limit of large cells. The cell of "
792 WRITE (u, fmt="(T2,A)") "the calculation is too small. "// &
793 "Use MULTIPLE_UNIT_CELL to create a larger cell "
794 WRITE (u, fmt="(T2,A)") "and to prevent this error."
795 END IF
796
797 CALL bs_env%para_env%sync()
798 cpabort("Please see information on the error above.")
799
800 END IF ! Cholesky decomposition failed
801
802 END DO ! ikp
803
804 CALL cp_cfm_release(cfm_s_ikp)
805
806 CALL timestop(handle)
807
808 END SUBROUTINE check_positive_definite_overlap_mat
809
810! **************************************************************************************************
811!> \brief ...
812!> \param qs_env ...
813!> \param bs_env ...
814! **************************************************************************************************
815 SUBROUTINE get_parameters_from_qs_env(qs_env, bs_env)
816 TYPE(qs_environment_type), POINTER :: qs_env
817 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
818
819 CHARACTER(LEN=*), PARAMETER :: routinen = 'get_parameters_from_qs_env'
820
821 INTEGER :: color_sub, handle, homo, n_ao, n_atom, u
822 INTEGER, DIMENSION(3) :: periodic
823 REAL(kind=dp), DIMENSION(3, 3) :: hmat
824 TYPE(cell_type), POINTER :: cell
825 TYPE(dft_control_type), POINTER :: dft_control
826 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
827 TYPE(mp_para_env_type), POINTER :: para_env
828 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
829 TYPE(scf_control_type), POINTER :: scf_control
830 TYPE(section_vals_type), POINTER :: input
831
832 CALL timeset(routinen, handle)
833
834 CALL get_qs_env(qs_env, &
835 dft_control=dft_control, &
836 scf_control=scf_control, &
837 mos=mos)
838
839 bs_env%n_spin = dft_control%nspins
840 IF (bs_env%n_spin == 1) bs_env%spin_degeneracy = 2.0_dp
841 IF (bs_env%n_spin == 2) bs_env%spin_degeneracy = 1.0_dp
842
843 CALL get_mo_set(mo_set=mos(1), nao=n_ao, homo=homo)
844 bs_env%n_ao = n_ao
845 bs_env%n_occ(1:2) = homo
846 bs_env%n_vir(1:2) = n_ao - homo
847
848 IF (bs_env%n_spin == 2) THEN
849 CALL get_mo_set(mo_set=mos(2), homo=homo)
850 bs_env%n_occ(2) = homo
851 bs_env%n_vir(2) = n_ao - homo
852 END IF
853
854 bs_env%eps_eigval_mat_s = scf_control%eps_eigval
855
856 ! get para_env from qs_env (bs_env%para_env is identical to para_env in qs_env)
857 CALL get_qs_env(qs_env, para_env=para_env)
858 color_sub = 0
859 ALLOCATE (bs_env%para_env)
860 CALL bs_env%para_env%from_split(para_env, color_sub)
861
862 CALL get_qs_env(qs_env, particle_set=particle_set)
863
864 n_atom = SIZE(particle_set)
865 bs_env%n_atom = n_atom
866
867 CALL get_qs_env(qs_env=qs_env, cell=cell)
868 CALL get_cell(cell=cell, periodic=periodic, h=hmat)
869 bs_env%periodic(1:3) = periodic(1:3)
870 bs_env%hmat(1:3, 1:3) = hmat
871 bs_env%nimages_scf = dft_control%nimages
872 IF (dft_control%nimages == 1) THEN
873 bs_env%small_cell_full_kp_or_large_cell_Gamma = large_cell_gamma
874 ELSE IF (dft_control%nimages > 1) THEN
875 bs_env%small_cell_full_kp_or_large_cell_Gamma = small_cell_full_kp
876 ELSE
877 cpabort("Wrong number of cells from DFT calculation.")
878 END IF
879
880 u = bs_env%unit_nr
881
882 ! Marek : Get and save the rtp method
883 CALL get_qs_env(qs_env=qs_env, input=input)
884 CALL section_vals_val_get(input, "DFT%REAL_TIME_PROPAGATION%RTBSE%_SECTION_PARAMETERS_", i_val=bs_env%rtp_method)
885
886 IF (u > 0) THEN
887 WRITE (u, fmt="(T2,2A,T73,I8)") "Number of occupied molecular orbitals (MOs) ", &
888 "= Number of occupied bands", homo
889 WRITE (u, fmt="(T2,2A,T73,I8)") "Number of unoccupied (= virtual) MOs ", &
890 "= Number of unoccupied bands", n_ao - homo
891 WRITE (u, fmt="(T2,A,T73,I8)") "Number of Gaussian basis functions for MOs", n_ao
892 IF (bs_env%small_cell_full_kp_or_large_cell_Gamma == small_cell_full_kp) THEN
893 WRITE (u, fmt="(T2,2A,T73,I8)") "Number of cells considered in the DFT ", &
894 "calculation", bs_env%nimages_scf
895 END IF
896 END IF
897
898 CALL timestop(handle)
899
900 END SUBROUTINE get_parameters_from_qs_env
901
902! **************************************************************************************************
903!> \brief ...
904!> \param bs_env ...
905! **************************************************************************************************
906 SUBROUTINE set_heuristic_parameters(bs_env)
907 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
908
909 CHARACTER(LEN=*), PARAMETER :: routinen = 'set_heuristic_parameters'
910
911 INTEGER :: handle
912
913 CALL timeset(routinen, handle)
914
915 bs_env%n_bins_max_for_printing = 5000
916
917 CALL timestop(handle)
918
919 END SUBROUTINE set_heuristic_parameters
920
921! **************************************************************************************************
922!> \brief ...
923!> \param qs_env ...
924!> \param bs_env ...
925! **************************************************************************************************
926 SUBROUTINE allocate_and_fill_fm_ks_fm_s(qs_env, bs_env)
927 TYPE(qs_environment_type), POINTER :: qs_env
928 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
929
930 CHARACTER(LEN=*), PARAMETER :: routinen = 'allocate_and_fill_fm_ks_fm_s'
931
932 INTEGER :: handle, i_work, ispin
933 TYPE(cp_blacs_env_type), POINTER :: blacs_env
934 TYPE(cp_fm_struct_type), POINTER :: fm_struct
935 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_s
936 TYPE(mp_para_env_type), POINTER :: para_env
937
938 CALL timeset(routinen, handle)
939
940 CALL get_qs_env(qs_env, &
941 para_env=para_env, &
942 blacs_env=blacs_env, &
943 matrix_ks_kp=matrix_ks, &
944 matrix_s_kp=matrix_s)
945
946 NULLIFY (fm_struct)
947 CALL cp_fm_struct_create(fm_struct, context=blacs_env, nrow_global=bs_env%n_ao, &
948 ncol_global=bs_env%n_ao, para_env=para_env)
949
950 DO i_work = 1, SIZE(bs_env%fm_work_mo)
951 CALL cp_fm_create(bs_env%fm_work_mo(i_work), fm_struct)
952 END DO
953
954 CALL cp_cfm_create(bs_env%cfm_work_mo, fm_struct)
955 CALL cp_cfm_create(bs_env%cfm_work_mo_2, fm_struct)
956
957 CALL cp_fm_create(bs_env%fm_s_Gamma, fm_struct)
958 CALL copy_dbcsr_to_fm(matrix_s(1, 1)%matrix, bs_env%fm_s_Gamma)
959
960 DO ispin = 1, bs_env%n_spin
961 CALL cp_fm_create(bs_env%fm_ks_Gamma(ispin), fm_struct)
962 CALL copy_dbcsr_to_fm(matrix_ks(ispin, 1)%matrix, bs_env%fm_ks_Gamma(ispin))
963 CALL cp_fm_create(bs_env%fm_mo_coeff_Gamma(ispin), fm_struct)
964 END DO
965
966 CALL cp_fm_struct_release(fm_struct)
967
968 NULLIFY (bs_env%mat_ao_ao%matrix)
969 ALLOCATE (bs_env%mat_ao_ao%matrix)
970 CALL dbcsr_create(bs_env%mat_ao_ao%matrix, template=matrix_s(1, 1)%matrix, &
971 matrix_type=dbcsr_type_no_symmetry)
972
973 ALLOCATE (bs_env%eigenval_scf(bs_env%n_ao, bs_env%nkp_bs_and_DOS, bs_env%n_spin))
974
975 CALL timestop(handle)
976
977 END SUBROUTINE allocate_and_fill_fm_ks_fm_s
978
979! **************************************************************************************************
980!> \brief ...
981!> \param qs_env ...
982!> \param bs_env ...
983! **************************************************************************************************
984 SUBROUTINE dos_pdos_ldos(qs_env, bs_env)
985 TYPE(qs_environment_type), POINTER :: qs_env
986 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
987
988 CHARACTER(LEN=*), PARAMETER :: routinen = 'dos_pdos_ldos'
989
990 INTEGER :: handle, homo, homo_1, homo_2, &
991 homo_spinor, ikp, ikp_for_file, ispin, &
992 n_ao, n_e, nkind, nkp
993 LOGICAL :: is_bandstruc_kpoint, print_dos_kpoints, &
994 print_ikp
995 REAL(kind=dp) :: broadening, e_max, e_max_g0w0, e_min, &
996 e_min_g0w0, e_total_window, &
997 energy_step_dos, energy_window_dos, t1
998 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: dos_g0w0, dos_g0w0_soc, dos_scf, dos_scf_soc, &
999 eigenval, eigenval_spinor, eigenval_spinor_g0w0, eigenval_spinor_no_soc
1000 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: pdos_g0w0, pdos_g0w0_soc, pdos_scf, &
1001 pdos_scf_soc, proj_mo_on_kind
1002 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: ldos_g0w0_2d, ldos_scf_2d, &
1003 ldos_scf_2d_soc
1004 TYPE(band_edges_type) :: band_edges_g0w0, band_edges_g0w0_soc, &
1005 band_edges_scf, band_edges_scf_guess, &
1006 band_edges_scf_soc
1007 TYPE(cp_cfm_type) :: cfm_ks_ikp, cfm_ks_ikp_spinor, cfm_mos_ikp_spinor, cfm_s_ikp, &
1008 cfm_s_ikp_copy, cfm_s_ikp_spinor, cfm_s_ikp_spinor_copy, cfm_soc_ikp_spinor, &
1009 cfm_spinor_wf_ikp, cfm_work_ikp, cfm_work_ikp_spinor
1010 TYPE(cp_cfm_type), DIMENSION(2) :: cfm_mos_ikp
1011
1012 CALL timeset(routinen, handle)
1013
1014 n_ao = bs_env%n_ao
1015
1016 energy_window_dos = bs_env%energy_window_DOS
1017 energy_step_dos = bs_env%energy_step_DOS
1018 broadening = bs_env%broadening_DOS
1019
1020 ! if we have done GW or a full kpoint SCF, we already have the band edges
1021 IF (bs_env%do_gw .OR. &
1022 bs_env%small_cell_full_kp_or_large_cell_Gamma == small_cell_full_kp) THEN
1023 band_edges_scf = bs_env%band_edges_scf
1024 band_edges_scf_guess = band_edges_scf
1025 ELSE
1026
1027 IF (bs_env%n_spin == 1) THEN
1028 homo = bs_env%n_occ(1)
1029 band_edges_scf_guess%VBM = bs_env%eigenval_scf_Gamma(homo, 1)
1030 band_edges_scf_guess%CBM = bs_env%eigenval_scf_Gamma(homo + 1, 1)
1031 ELSE
1032 homo_1 = bs_env%n_occ(1)
1033 homo_2 = bs_env%n_occ(2)
1034 band_edges_scf_guess%VBM = max(bs_env%eigenval_scf_Gamma(homo_1, 1), &
1035 bs_env%eigenval_scf_Gamma(homo_2, 2))
1036 band_edges_scf_guess%CBM = min(bs_env%eigenval_scf_Gamma(homo_1 + 1, 1), &
1037 bs_env%eigenval_scf_Gamma(homo_2 + 1, 2))
1038 END IF
1039
1040 ! initialization
1041 band_edges_scf%VBM = -1000.0_dp
1042 band_edges_scf%CBM = 1000.0_dp
1043 band_edges_scf%DBG = 1000.0_dp
1044 END IF
1045
1046 e_min = band_edges_scf_guess%VBM - 0.5_dp*energy_window_dos
1047 e_max = band_edges_scf_guess%CBM + 0.5_dp*energy_window_dos
1048
1049 IF (bs_env%do_gw) THEN
1050 band_edges_g0w0 = bs_env%band_edges_G0W0
1051 e_min_g0w0 = band_edges_g0w0%VBM - 0.5_dp*energy_window_dos
1052 e_max_g0w0 = band_edges_g0w0%CBM + 0.5_dp*energy_window_dos
1053 e_min = min(e_min, e_min_g0w0)
1054 e_max = max(e_max, e_max_g0w0)
1055 END IF
1056
1057 e_total_window = e_max - e_min
1058
1059 n_e = int(e_total_window/energy_step_dos)
1060
1061 ALLOCATE (dos_scf(n_e))
1062 dos_scf(:) = 0.0_dp
1063 ALLOCATE (dos_scf_soc(n_e))
1064 dos_scf_soc(:) = 0.0_dp
1065
1066 CALL get_qs_env(qs_env, nkind=nkind)
1067
1068 ALLOCATE (pdos_scf(n_e, nkind))
1069 pdos_scf(:, :) = 0.0_dp
1070 ALLOCATE (pdos_scf_soc(n_e, nkind))
1071 pdos_scf_soc(:, :) = 0.0_dp
1072
1073 ALLOCATE (proj_mo_on_kind(n_ao, nkind))
1074 proj_mo_on_kind(:, :) = 0.0_dp
1075
1076 ALLOCATE (eigenval(n_ao))
1077 ALLOCATE (eigenval_spinor(2*n_ao))
1078 ALLOCATE (eigenval_spinor_no_soc(2*n_ao))
1079 ALLOCATE (eigenval_spinor_g0w0(2*n_ao))
1080
1081 IF (bs_env%do_gw) THEN
1082
1083 ALLOCATE (dos_g0w0(n_e))
1084 dos_g0w0(:) = 0.0_dp
1085 ALLOCATE (dos_g0w0_soc(n_e))
1086 dos_g0w0_soc(:) = 0.0_dp
1087
1088 ALLOCATE (pdos_g0w0(n_e, nkind))
1089 pdos_g0w0(:, :) = 0.0_dp
1090 ALLOCATE (pdos_g0w0_soc(n_e, nkind))
1091 pdos_g0w0_soc(:, :) = 0.0_dp
1092
1093 END IF
1094
1095 CALL cp_cfm_create(cfm_mos_ikp(1), bs_env%fm_ks_Gamma(1)%matrix_struct)
1096 CALL cp_cfm_create(cfm_mos_ikp(2), bs_env%fm_ks_Gamma(1)%matrix_struct)
1097 CALL cp_cfm_create(cfm_work_ikp, bs_env%fm_ks_Gamma(1)%matrix_struct)
1098 CALL cp_cfm_create(cfm_s_ikp_copy, bs_env%fm_ks_Gamma(1)%matrix_struct)
1099
1100 IF (bs_env%do_soc) THEN
1101
1102 CALL cp_cfm_create(cfm_mos_ikp_spinor, bs_env%cfm_SOC_spinor_ao(1)%matrix_struct)
1103 CALL cp_cfm_create(cfm_work_ikp_spinor, bs_env%cfm_SOC_spinor_ao(1)%matrix_struct)
1104 CALL cp_cfm_create(cfm_s_ikp_spinor_copy, bs_env%cfm_SOC_spinor_ao(1)%matrix_struct)
1105 CALL cp_cfm_create(cfm_ks_ikp_spinor, bs_env%cfm_SOC_spinor_ao(1)%matrix_struct)
1106 CALL cp_cfm_create(cfm_soc_ikp_spinor, bs_env%cfm_SOC_spinor_ao(1)%matrix_struct)
1107 CALL cp_cfm_create(cfm_s_ikp_spinor, bs_env%cfm_SOC_spinor_ao(1)%matrix_struct)
1108 CALL cp_cfm_create(cfm_spinor_wf_ikp, bs_env%cfm_SOC_spinor_ao(1)%matrix_struct)
1109
1110 homo_spinor = bs_env%n_occ(1) + bs_env%n_occ(bs_env%n_spin)
1111
1112 band_edges_scf_soc%VBM = -1000.0_dp
1113 band_edges_scf_soc%CBM = 1000.0_dp
1114 band_edges_scf_soc%DBG = 1000.0_dp
1115
1116 IF (bs_env%do_gw) THEN
1117 band_edges_g0w0_soc%VBM = -1000.0_dp
1118 band_edges_g0w0_soc%CBM = 1000.0_dp
1119 band_edges_g0w0_soc%DBG = 1000.0_dp
1120 END IF
1121
1122 IF (bs_env%unit_nr > 0) THEN
1123 WRITE (bs_env%unit_nr, '(A)') ''
1124 WRITE (bs_env%unit_nr, '(T2,A,F43.1,A)') 'SOC requested, SOC energy window:', &
1125 bs_env%energy_window_soc*evolt, ' eV'
1126 END IF
1127
1128 END IF
1129
1130 IF (bs_env%do_ldos) THEN
1131 cpassert(bs_env%int_ldos_xyz == int_ldos_z)
1132 END IF
1133
1134 IF (bs_env%unit_nr > 0) THEN
1135 WRITE (bs_env%unit_nr, '(A)') ''
1136 END IF
1137
1138 IF (bs_env%small_cell_full_kp_or_large_cell_Gamma == small_cell_full_kp) THEN
1139 CALL cp_cfm_create(cfm_ks_ikp, bs_env%cfm_ks_kp(1, 1)%matrix_struct)
1140 CALL cp_cfm_create(cfm_s_ikp, bs_env%cfm_ks_kp(1, 1)%matrix_struct)
1141 END IF
1142
1143 DO ikp = 1, bs_env%nkp_bs_and_DOS
1144
1145 t1 = m_walltime()
1146
1147 DO ispin = 1, bs_env%n_spin
1148
1149 SELECT CASE (bs_env%small_cell_full_kp_or_large_cell_Gamma)
1150 CASE (large_cell_gamma)
1151
1152 ! 1. get H^KS_µν(k_i) from H^KS_µν(k=0)
1153 CALL cfm_ikp_from_fm_gamma(cfm_ks_ikp, bs_env%fm_ks_Gamma(ispin), &
1154 ikp, qs_env, bs_env%kpoints_DOS, "ORB")
1155
1156 ! 2. get S_µν(k_i) from S_µν(k=0)
1157 CALL cfm_ikp_from_fm_gamma(cfm_s_ikp, bs_env%fm_s_Gamma, &
1158 ikp, qs_env, bs_env%kpoints_DOS, "ORB")
1159 CALL cp_cfm_to_cfm(cfm_s_ikp, cfm_s_ikp_copy)
1160
1161 ! 3. Diagonalize (Roothaan-Hall): H_KS(k_i)*C(k_i) = S(k_i)*C(k_i)*ϵ(k_i)
1162 CALL cp_cfm_geeig(cfm_ks_ikp, cfm_s_ikp_copy, cfm_mos_ikp(ispin), &
1163 eigenval, cfm_work_ikp)
1164
1165 CASE (small_cell_full_kp)
1166
1167 ! 1. get H^KS_µν(k_i)
1168 CALL cp_cfm_to_cfm(bs_env%cfm_ks_kp(ikp, ispin), cfm_ks_ikp)
1169
1170 ! 2. get S_µν(k_i)
1171 CALL cp_cfm_to_cfm(bs_env%cfm_s_kp(ikp), cfm_s_ikp)
1172
1173 ! 3. get C_µn(k_i) and ϵ_n(k_i)
1174 CALL cp_cfm_to_cfm(bs_env%cfm_mo_coeff_kp(ikp, ispin), cfm_mos_ikp(ispin))
1175 eigenval(:) = bs_env%eigenval_scf(:, ikp, ispin)
1176
1177 END SELECT
1178
1179 ! 4. Projection p_nk^A of MO ψ_nk(r) on atom type A (inspired by Mulliken charge)
1180 ! p_nk^A = sum_µ^A,ν C*_µ^A,n(k) S_µ^A,ν(k) C_ν,n(k)
1181 CALL compute_proj_mo_on_kind(proj_mo_on_kind, qs_env, cfm_mos_ikp(ispin), cfm_s_ikp)
1182
1183 ! 5. DOS and PDOS
1184 CALL add_to_dos_pdos(dos_scf, pdos_scf, eigenval, ikp, bs_env, n_e, e_min, &
1185 proj_mo_on_kind)
1186 IF (bs_env%do_gw) THEN
1187 CALL add_to_dos_pdos(dos_g0w0, pdos_g0w0, bs_env%eigenval_G0W0(:, ikp, ispin), &
1188 ikp, bs_env, n_e, e_min, proj_mo_on_kind)
1189 END IF
1190
1191 IF (bs_env%do_ldos) THEN
1192 CALL add_to_ldos_2d(ldos_scf_2d, qs_env, ikp, bs_env, cfm_mos_ikp(ispin), &
1193 eigenval(:), band_edges_scf_guess)
1194
1195 IF (bs_env%do_gw) THEN
1196 CALL add_to_ldos_2d(ldos_g0w0_2d, qs_env, ikp, bs_env, cfm_mos_ikp(ispin), &
1197 bs_env%eigenval_G0W0(:, ikp, 1), band_edges_g0w0)
1198 END IF
1199
1200 END IF
1201
1202 homo = bs_env%n_occ(ispin)
1203
1204 band_edges_scf%VBM = max(band_edges_scf%VBM, eigenval(homo))
1205 band_edges_scf%CBM = min(band_edges_scf%CBM, eigenval(homo + 1))
1206 band_edges_scf%DBG = min(band_edges_scf%DBG, eigenval(homo + 1) - eigenval(homo))
1207
1208 END DO ! spin
1209
1210 ! now the same with spin-orbit coupling
1211 IF (bs_env%do_soc) THEN
1212
1213 ! only print eigenvalues of DOS k-points in case no bandstructure path has been given
1214 print_dos_kpoints = (bs_env%nkp_only_bs .LE. 0)
1215 ! in kpoints_DOS, the last nkp_only_bs are bandstructure k-points
1216 is_bandstruc_kpoint = (ikp > bs_env%nkp_only_DOS)
1217 print_ikp = print_dos_kpoints .OR. is_bandstruc_kpoint
1218
1219 IF (print_dos_kpoints) THEN
1220 nkp = bs_env%nkp_only_DOS
1221 ikp_for_file = ikp
1222 ELSE
1223 nkp = bs_env%nkp_only_bs
1224 ikp_for_file = ikp - bs_env%nkp_only_DOS
1225 END IF
1226
1227 ! compute DFT+SOC eigenvalues; based on these, compute band edges, DOS and LDOS
1228 CALL soc_ev(bs_env, qs_env, ikp, bs_env%eigenval_scf, band_edges_scf, &
1229 e_min, cfm_mos_ikp, dos_scf_soc, pdos_scf_soc, &
1230 band_edges_scf_soc, eigenval_spinor, cfm_spinor_wf_ikp)
1231
1232 IF (.NOT. bs_env%do_gw .AND. print_ikp) THEN
1233 CALL write_soc_eigenvalues(eigenval_spinor, ikp_for_file, ikp, bs_env)
1234 END IF
1235
1236 IF (bs_env%do_ldos) THEN
1237 CALL add_to_ldos_2d(ldos_scf_2d_soc, qs_env, ikp, bs_env, cfm_spinor_wf_ikp, &
1238 eigenval_spinor, band_edges_scf_guess, .true., cfm_work_ikp)
1239 END IF
1240
1241 IF (bs_env%do_gw) THEN
1242
1243 ! compute G0W0+SOC eigenvalues; based on these, compute band edges, DOS and LDOS
1244 CALL soc_ev(bs_env, qs_env, ikp, bs_env%eigenval_G0W0, band_edges_g0w0, &
1245 e_min, cfm_mos_ikp, dos_g0w0_soc, pdos_g0w0_soc, &
1246 band_edges_g0w0_soc, eigenval_spinor_g0w0, cfm_spinor_wf_ikp)
1247
1248 IF (print_ikp) THEN
1249 ! write SCF+SOC and G0W0+SOC eigenvalues to file
1250 ! SCF_and_G0W0_band_structure_for_kpoint_<ikp>_+_SOC
1251 CALL write_soc_eigenvalues(eigenval_spinor, ikp_for_file, ikp, bs_env, &
1252 eigenval_spinor_g0w0)
1253 END IF
1254
1255 END IF ! do_gw
1256
1257 END IF ! do_soc
1258
1259 IF (bs_env%unit_nr > 0 .AND. m_walltime() - t1 > 20.0_dp) THEN
1260 WRITE (bs_env%unit_nr, '(T2,A,T43,I5,A,I3,A,F7.1,A)') &
1261 'Compute DOS, LDOS for k-point ', ikp, ' /', bs_env%nkp_bs_and_DOS, &
1262 ', Execution time', m_walltime() - t1, ' s'
1263 END IF
1264
1265 END DO ! ikp_DOS
1266
1267 band_edges_scf%IDBG = band_edges_scf%CBM - band_edges_scf%VBM
1268 IF (bs_env%do_soc) THEN
1269 band_edges_scf_soc%IDBG = band_edges_scf_soc%CBM - band_edges_scf_soc%VBM
1270 IF (bs_env%do_gw) THEN
1271 band_edges_g0w0_soc%IDBG = band_edges_g0w0_soc%CBM - band_edges_g0w0_soc%VBM
1272 END IF
1273 END IF
1274
1275 CALL write_band_edges(band_edges_scf, "SCF", bs_env)
1276 CALL write_dos_pdos(dos_scf, pdos_scf, bs_env, qs_env, "SCF", e_min, band_edges_scf%VBM)
1277 IF (bs_env%do_ldos) THEN
1278 CALL print_ldos_main(ldos_scf_2d, bs_env, band_edges_scf, "SCF")
1279 END IF
1280
1281 IF (bs_env%do_soc) THEN
1282 CALL write_band_edges(band_edges_scf_soc, "SCF+SOC", bs_env)
1283 CALL write_dos_pdos(dos_scf_soc, pdos_scf_soc, bs_env, qs_env, "SCF_SOC", &
1284 e_min, band_edges_scf_soc%VBM)
1285 IF (bs_env%do_ldos) THEN
1286 ! argument band_edges_scf is actually correct because the non-SOC band edges
1287 ! have been used as reference in add_to_LDOS_2d
1288 CALL print_ldos_main(ldos_scf_2d_soc, bs_env, band_edges_scf, &
1289 "SCF_SOC")
1290 END IF
1291 END IF
1292
1293 IF (bs_env%do_gw) THEN
1294 CALL write_band_edges(band_edges_g0w0, "G0W0", bs_env)
1295 CALL write_band_edges(bs_env%band_edges_HF, "Hartree-Fock with SCF orbitals", bs_env)
1296 CALL write_dos_pdos(dos_g0w0, pdos_g0w0, bs_env, qs_env, "G0W0", e_min, &
1297 band_edges_g0w0%VBM)
1298 IF (bs_env%do_ldos) THEN
1299 CALL print_ldos_main(ldos_g0w0_2d, bs_env, band_edges_g0w0, "G0W0")
1300 END IF
1301 END IF
1302
1303 IF (bs_env%do_soc .AND. bs_env%do_gw) THEN
1304 CALL write_band_edges(band_edges_g0w0_soc, "G0W0+SOC", bs_env)
1305 CALL write_dos_pdos(dos_g0w0_soc, pdos_g0w0_soc, bs_env, qs_env, "G0W0_SOC", e_min, &
1306 band_edges_g0w0_soc%VBM)
1307 END IF
1308
1309 CALL cp_cfm_release(cfm_s_ikp)
1310 CALL cp_cfm_release(cfm_ks_ikp)
1311 CALL cp_cfm_release(cfm_mos_ikp(1))
1312 CALL cp_cfm_release(cfm_mos_ikp(2))
1313 CALL cp_cfm_release(cfm_work_ikp)
1314 CALL cp_cfm_release(cfm_s_ikp_copy)
1315
1316 CALL cp_cfm_release(cfm_s_ikp_spinor)
1317 CALL cp_cfm_release(cfm_ks_ikp_spinor)
1318 CALL cp_cfm_release(cfm_soc_ikp_spinor)
1319 CALL cp_cfm_release(cfm_mos_ikp_spinor)
1320 CALL cp_cfm_release(cfm_work_ikp_spinor)
1321 CALL cp_cfm_release(cfm_s_ikp_spinor_copy)
1322 CALL cp_cfm_release(cfm_spinor_wf_ikp)
1323
1324 CALL timestop(handle)
1325
1326 END SUBROUTINE dos_pdos_ldos
1327
1328! **************************************************************************************************
1329!> \brief ...
1330!> \param LDOS_2d ...
1331!> \param bs_env ...
1332!> \param band_edges ...
1333!> \param scf_gw_soc ...
1334! **************************************************************************************************
1335 SUBROUTINE print_ldos_main(LDOS_2d, bs_env, band_edges, scf_gw_soc)
1336 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: ldos_2d
1337 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1338 TYPE(band_edges_type) :: band_edges
1339 CHARACTER(LEN=*) :: scf_gw_soc
1340
1341 CHARACTER(LEN=*), PARAMETER :: routinen = 'print_LDOS_main'
1342
1343 INTEGER :: handle, i_x, i_x_bin, i_x_end, i_x_end_bin, i_x_end_glob, i_x_start, &
1344 i_x_start_bin, i_x_start_glob, i_y, i_y_bin, i_y_end, i_y_end_bin, i_y_end_glob, &
1345 i_y_start, i_y_start_bin, i_y_start_glob, n_e
1346 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: n_sum_for_bins
1347 INTEGER, DIMENSION(2) :: bin_mesh
1348 LOGICAL :: do_xy_bins
1349 REAL(kind=dp) :: e_min, energy_step, energy_window
1350 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: ldos_2d_bins
1351
1352 CALL timeset(routinen, handle)
1353
1354 n_e = SIZE(ldos_2d, 3)
1355
1356 energy_window = bs_env%energy_window_DOS
1357 energy_step = bs_env%energy_step_DOS
1358 e_min = band_edges%VBM - 0.5_dp*energy_window
1359
1360 bin_mesh(1:2) = bs_env%bin_mesh(1:2)
1361 do_xy_bins = (bin_mesh(1) > 0 .AND. bin_mesh(2) > 0)
1362
1363 i_x_start = lbound(ldos_2d, 1)
1364 i_x_end = ubound(ldos_2d, 1)
1365 i_y_start = lbound(ldos_2d, 2)
1366 i_y_end = ubound(ldos_2d, 2)
1367
1368 IF (do_xy_bins) THEN
1369 i_x_start_bin = 1
1370 i_x_end_bin = bin_mesh(1)
1371 i_y_start_bin = 1
1372 i_y_end_bin = bin_mesh(2)
1373 ELSE
1374 i_x_start_bin = i_x_start
1375 i_x_end_bin = i_x_end
1376 i_y_start_bin = i_y_start
1377 i_y_end_bin = i_y_end
1378 END IF
1379
1380 ALLOCATE (ldos_2d_bins(i_x_start_bin:i_x_end_bin, i_y_start_bin:i_y_end_bin, n_e))
1381 ldos_2d_bins(:, :, :) = 0.0_dp
1382
1383 IF (do_xy_bins) THEN
1384
1385 i_x_start_glob = i_x_start
1386 i_x_end_glob = i_x_end
1387 i_y_start_glob = i_y_start
1388 i_y_end_glob = i_y_end
1389
1390 CALL bs_env%para_env%min(i_x_start_glob)
1391 CALL bs_env%para_env%max(i_x_end_glob)
1392 CALL bs_env%para_env%min(i_y_start_glob)
1393 CALL bs_env%para_env%max(i_y_end_glob)
1394
1395 ALLOCATE (n_sum_for_bins(bin_mesh(1), bin_mesh(2)), source=0)
1396
1397 ! transform interval [i_x_start, i_x_end] to [1, bin_mesh(1)] (and same for y)
1398 DO i_y = i_y_start, i_y_end
1399 DO i_x = i_x_start, i_x_end
1400 i_x_bin = bin_mesh(1)*(i_x - i_x_start_glob)/(i_x_end_glob - i_x_start_glob + 1) + 1
1401 i_y_bin = bin_mesh(2)*(i_y - i_y_start_glob)/(i_y_end_glob - i_y_start_glob + 1) + 1
1402 ldos_2d_bins(i_x_bin, i_y_bin, :) = ldos_2d_bins(i_x_bin, i_y_bin, :) + &
1403 ldos_2d(i_x, i_y, :)
1404 n_sum_for_bins(i_x_bin, i_y_bin) = n_sum_for_bins(i_x_bin, i_y_bin) + 1
1405 END DO
1406 END DO
1407
1408 CALL bs_env%para_env%sum(ldos_2d_bins)
1409 CALL bs_env%para_env%sum(n_sum_for_bins)
1410
1411 ! divide by number of terms in the sum so we have the average LDOS(x,y,E)
1412 DO i_y_bin = 1, bin_mesh(2)
1413 DO i_x_bin = 1, bin_mesh(1)
1414 ldos_2d_bins(i_x_bin, i_y_bin, :) = ldos_2d_bins(i_x_bin, i_y_bin, :)/ &
1415 REAL(n_sum_for_bins(i_x_bin, i_y_bin), kind=dp)
1416 END DO
1417 END DO
1418
1419 ELSE
1420
1421 ldos_2d_bins(:, :, :) = ldos_2d(:, :, :)
1422
1423 END IF
1424
1425 IF (bin_mesh(1)*bin_mesh(2) < bs_env%n_bins_max_for_printing) THEN
1426 CALL print_ldos_2d_bins(ldos_2d_bins, bs_env, e_min, scf_gw_soc)
1427 ELSE
1428 cpwarn("The number of bins for the LDOS is too large. Decrease BIN_MESH.")
1429 END IF
1430
1431 CALL timestop(handle)
1432
1433 END SUBROUTINE print_ldos_main
1434
1435! **************************************************************************************************
1436!> \brief ...
1437!> \param LDOS_2d_bins ...
1438!> \param bs_env ...
1439!> \param E_min ...
1440!> \param scf_gw_soc ...
1441! **************************************************************************************************
1442 SUBROUTINE print_ldos_2d_bins(LDOS_2d_bins, bs_env, E_min, scf_gw_soc)
1443 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: ldos_2d_bins
1444 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1445 REAL(kind=dp) :: e_min
1446 CHARACTER(LEN=*) :: scf_gw_soc
1447
1448 CHARACTER(LEN=*), PARAMETER :: routinen = 'print_LDOS_2d_bins'
1449
1450 CHARACTER(LEN=18) :: print_format
1451 CHARACTER(LEN=4) :: print_format_1, print_format_2
1452 CHARACTER(len=default_string_length) :: fname
1453 INTEGER :: handle, i_e, i_x, i_x_end, i_x_start, &
1454 i_y, i_y_end, i_y_start, iunit, n_e, &
1455 n_x, n_y
1456 REAL(kind=dp) :: energy
1457 REAL(kind=dp), DIMENSION(3) :: coord, idx
1458
1459 CALL timeset(routinen, handle)
1460
1461 i_x_start = lbound(ldos_2d_bins, 1)
1462 i_x_end = ubound(ldos_2d_bins, 1)
1463 i_y_start = lbound(ldos_2d_bins, 2)
1464 i_y_end = ubound(ldos_2d_bins, 2)
1465 n_e = SIZE(ldos_2d_bins, 3)
1466
1467 n_x = i_x_end - i_x_start + 1
1468 n_y = i_y_end - i_y_start + 1
1469
1470 IF (bs_env%para_env%is_source()) THEN
1471
1472 DO i_y = i_y_start, i_y_end
1473 DO i_x = i_x_start, i_x_end
1474
1475 idx(1) = (real(i_x, kind=dp) - 0.5_dp)/real(n_x, kind=dp)
1476 idx(2) = (real(i_y, kind=dp) - 0.5_dp)/real(n_y, kind=dp)
1477 idx(3) = 0.0_dp
1478 coord(1:3) = matmul(bs_env%hmat, idx)
1479
1480 CALL get_print_format(coord(1), print_format_1)
1481 CALL get_print_format(coord(2), print_format_2)
1482
1483 print_format = "(3A,"//print_format_1//",A,"//print_format_2//",A)"
1484
1485 WRITE (fname, print_format) "LDOS_", scf_gw_soc, &
1486 "_at_x_", coord(1)*angstrom, '_A_and_y_', coord(2)*angstrom, '_A'
1487
1488 CALL open_file(trim(fname), unit_number=iunit, file_status="REPLACE", &
1489 file_action="WRITE")
1490
1491 WRITE (iunit, "(2A)") Å" Energy E (eV) average LDOS(x,y,E) (1/(eV*^2), ", &
1492 "integrated over z, averaged inside bin)"
1493
1494 DO i_e = 1, n_e
1495 energy = e_min + i_e*bs_env%energy_step_DOS
1496 WRITE (iunit, "(2F17.3)") energy*evolt, &
1497 ldos_2d_bins(i_x, i_y, i_e)* &
1498 bs_env%unit_ldos_int_z_inv_Ang2_eV
1499 END DO
1500
1501 CALL close_file(iunit)
1502
1503 END DO
1504 END DO
1505
1506 END IF
1507
1508 CALL timestop(handle)
1509
1510 END SUBROUTINE print_ldos_2d_bins
1511
1512! **************************************************************************************************
1513!> \brief ...
1514!> \param coord ...
1515!> \param print_format ...
1516! **************************************************************************************************
1517 SUBROUTINE get_print_format(coord, print_format)
1518 REAL(kind=dp) :: coord
1519 CHARACTER(LEN=4) :: print_format
1520
1521 CHARACTER(LEN=*), PARAMETER :: routinen = 'get_print_format'
1522
1523 INTEGER :: handle
1524
1525 CALL timeset(routinen, handle)
1526
1527 IF (coord < -10000/angstrom) THEN
1528 print_format = "F9.2"
1529 ELSE IF (coord < -1000/angstrom) THEN
1530 print_format = "F8.2"
1531 ELSE IF (coord < -100/angstrom) THEN
1532 print_format = "F7.2"
1533 ELSE IF (coord < -10/angstrom) THEN
1534 print_format = "F6.2"
1535 ELSE IF (coord < -1/angstrom) THEN
1536 print_format = "F5.2"
1537 ELSE IF (coord < 10/angstrom) THEN
1538 print_format = "F4.2"
1539 ELSE IF (coord < 100/angstrom) THEN
1540 print_format = "F5.2"
1541 ELSE IF (coord < 1000/angstrom) THEN
1542 print_format = "F6.2"
1543 ELSE IF (coord < 10000/angstrom) THEN
1544 print_format = "F7.2"
1545 ELSE
1546 print_format = "F8.2"
1547 END IF
1548
1549 CALL timestop(handle)
1550
1551 END SUBROUTINE get_print_format
1552
1553! **************************************************************************************************
1554!> \brief ...
1555!> \param bs_env ...
1556!> \param qs_env ...
1557!> \param ikp ...
1558!> \param eigenval_no_SOC ...
1559!> \param band_edges_no_SOC ...
1560!> \param E_min ...
1561!> \param cfm_mos_ikp ...
1562!> \param DOS ...
1563!> \param PDOS ...
1564!> \param band_edges ...
1565!> \param eigenval_spinor ...
1566!> \param cfm_spinor_wf_ikp ...
1567! **************************************************************************************************
1568 SUBROUTINE soc_ev(bs_env, qs_env, ikp, eigenval_no_SOC, band_edges_no_SOC, E_min, cfm_mos_ikp, &
1569 DOS, PDOS, band_edges, eigenval_spinor, cfm_spinor_wf_ikp)
1570
1571 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1572 TYPE(qs_environment_type), POINTER :: qs_env
1573 INTEGER :: ikp
1574 REAL(kind=dp), DIMENSION(:, :, :) :: eigenval_no_soc
1575 TYPE(band_edges_type) :: band_edges_no_soc
1576 REAL(kind=dp) :: e_min
1577 TYPE(cp_cfm_type), DIMENSION(2) :: cfm_mos_ikp
1578 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: dos
1579 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: pdos
1580 TYPE(band_edges_type) :: band_edges
1581 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eigenval_spinor
1582 TYPE(cp_cfm_type) :: cfm_spinor_wf_ikp
1583
1584 CHARACTER(LEN=*), PARAMETER :: routinen = 'SOC_ev'
1585
1586 INTEGER :: handle, homo_spinor, n_ao, n_e, nkind
1587 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eigenval_spinor_no_soc
1588 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: proj_mo_on_kind_spinor
1589 TYPE(cp_cfm_type) :: cfm_eigenvec_ikp_spinor, &
1590 cfm_ks_ikp_spinor, cfm_mos_ikp_spinor, &
1591 cfm_soc_ikp_spinor, cfm_work_ikp_spinor
1592
1593 CALL timeset(routinen, handle)
1594
1595 n_ao = bs_env%n_ao
1596 homo_spinor = bs_env%n_occ(1) + bs_env%n_occ(bs_env%n_spin)
1597 n_e = SIZE(dos)
1598 nkind = SIZE(pdos, 2)
1599
1600 CALL cp_cfm_create(cfm_ks_ikp_spinor, bs_env%cfm_SOC_spinor_ao(1)%matrix_struct)
1601 CALL cp_cfm_create(cfm_soc_ikp_spinor, bs_env%cfm_SOC_spinor_ao(1)%matrix_struct)
1602 CALL cp_cfm_create(cfm_mos_ikp_spinor, bs_env%cfm_SOC_spinor_ao(1)%matrix_struct)
1603 CALL cp_cfm_create(cfm_work_ikp_spinor, bs_env%cfm_SOC_spinor_ao(1)%matrix_struct)
1604 CALL cp_cfm_create(cfm_eigenvec_ikp_spinor, bs_env%cfm_SOC_spinor_ao(1)%matrix_struct)
1605
1606 ALLOCATE (eigenval_spinor_no_soc(2*n_ao))
1607 ALLOCATE (proj_mo_on_kind_spinor(2*n_ao, nkind))
1608 ! PDOS not yet implemented -> projection is just zero -> PDOS is zero
1609 proj_mo_on_kind_spinor(:, :) = 0.0_dp
1610
1611 ! 1. get V^SOC_µν,σσ'(k_i)
1612 SELECT CASE (bs_env%small_cell_full_kp_or_large_cell_Gamma)
1613 CASE (large_cell_gamma)
1614
1615 ! 1. get V^SOC_µν,σσ'(k_i) from V^SOC_µν,σσ'(k=0)
1616 CALL cfm_ikp_from_cfm_spinor_gamma(cfm_soc_ikp_spinor, &
1617 bs_env%cfm_SOC_spinor_ao(1), &
1618 bs_env%fm_s_Gamma%matrix_struct, &
1619 ikp, qs_env, bs_env%kpoints_DOS, "ORB")
1620
1621 CASE (small_cell_full_kp)
1622
1623 ! 1. V^SOC_µν,σσ'(k_i) already there
1624 CALL cp_cfm_to_cfm(bs_env%cfm_SOC_spinor_ao(ikp), cfm_soc_ikp_spinor)
1625
1626 END SELECT
1627
1628 ! 2. V^SOC_nn',σσ'(k_i) = sum_µν C^*_µn,σ(k_i) V^SOC_µν,σσ'(k_i) C_νn'(k_i),
1629 ! C_µn,σ(k_i): MO coefficiencts from diagonalizing KS-matrix h^KS_nn',σσ'(k_i)
1630
1631 ! 2.1 build matrix C_µn,σ(k_i)
1632 CALL cp_cfm_set_all(cfm_mos_ikp_spinor, z_zero)
1633 CALL add_cfm_submat(cfm_mos_ikp_spinor, cfm_mos_ikp(1), 1, 1)
1634 CALL add_cfm_submat(cfm_mos_ikp_spinor, cfm_mos_ikp(bs_env%n_spin), n_ao + 1, n_ao + 1)
1635
1636 ! 2.2 work_nν,σσ' = sum_µ C^*_µn,σ(k_i) V^SOC_µν,σσ'(k_i)
1637 CALL parallel_gemm('C', 'N', 2*n_ao, 2*n_ao, 2*n_ao, z_one, &
1638 cfm_mos_ikp_spinor, cfm_soc_ikp_spinor, &
1639 z_zero, cfm_work_ikp_spinor)
1640
1641 ! 2.3 V^SOC_nn',σσ'(k_i) = sum_ν work_nν,σσ' C_νn'(k_i)
1642 CALL parallel_gemm('N', 'N', 2*n_ao, 2*n_ao, 2*n_ao, z_one, &
1643 cfm_work_ikp_spinor, cfm_mos_ikp_spinor, &
1644 z_zero, cfm_ks_ikp_spinor)
1645
1646 ! 3. remove SOC outside of energy window (otherwise, numerical problems arise
1647 ! because energetically low semicore states and energetically very high
1648 ! unbound states couple to the states around the Fermi level)
1649 eigenval_spinor_no_soc(1:n_ao) = eigenval_no_soc(1:n_ao, ikp, 1)
1650 eigenval_spinor_no_soc(n_ao + 1:) = eigenval_no_soc(1:n_ao, ikp, bs_env%n_spin)
1651 IF (bs_env%energy_window_soc > 0.0_dp) THEN
1652 CALL remove_soc_outside_energy_window_mo(cfm_ks_ikp_spinor, &
1653 bs_env%energy_window_soc, &
1654 eigenval_spinor_no_soc, &
1655 band_edges_no_soc%VBM, &
1656 band_edges_no_soc%CBM)
1657 END IF
1658
1659 ! 4. h^G0W0+SOC_nn',σσ'(k_i) = ε_nσ^G0W0(k_i) δ_nn' δ_σσ' + V^SOC_nn',σσ'(k_i)
1660 CALL cfm_add_on_diag(cfm_ks_ikp_spinor, eigenval_spinor_no_soc)
1661
1662 ! 5. diagonalize h^G0W0+SOC_nn',σσ'(k_i) to get eigenvalues
1663 CALL cp_cfm_heevd(cfm_ks_ikp_spinor, cfm_eigenvec_ikp_spinor, eigenval_spinor)
1664
1665 ! 6. DOS from spinors, no PDOS
1666 CALL add_to_dos_pdos(dos, pdos, eigenval_spinor, &
1667 ikp, bs_env, n_e, e_min, proj_mo_on_kind_spinor)
1668
1669 ! 7. valence band max. (VBM), conduction band min. (CBM) and direct bandgap (DBG)
1670 band_edges%VBM = max(band_edges%VBM, eigenval_spinor(homo_spinor))
1671 band_edges%CBM = min(band_edges%CBM, eigenval_spinor(homo_spinor + 1))
1672 band_edges%DBG = min(band_edges%DBG, eigenval_spinor(homo_spinor + 1) &
1673 - eigenval_spinor(homo_spinor))
1674
1675 ! 8. spinor wavefunctions:
1676 CALL parallel_gemm('N', 'N', 2*n_ao, 2*n_ao, 2*n_ao, z_one, &
1677 cfm_mos_ikp_spinor, cfm_eigenvec_ikp_spinor, &
1678 z_zero, cfm_spinor_wf_ikp)
1679
1680 CALL cp_cfm_release(cfm_ks_ikp_spinor)
1681 CALL cp_cfm_release(cfm_soc_ikp_spinor)
1682 CALL cp_cfm_release(cfm_work_ikp_spinor)
1683 CALL cp_cfm_release(cfm_eigenvec_ikp_spinor)
1684 CALL cp_cfm_release(cfm_mos_ikp_spinor)
1685
1686 CALL timestop(handle)
1687
1688 END SUBROUTINE soc_ev
1689
1690! **************************************************************************************************
1691!> \brief ...
1692!> \param DOS ...
1693!> \param PDOS ...
1694!> \param eigenval ...
1695!> \param ikp ...
1696!> \param bs_env ...
1697!> \param n_E ...
1698!> \param E_min ...
1699!> \param proj_mo_on_kind ...
1700! **************************************************************************************************
1701 SUBROUTINE add_to_dos_pdos(DOS, PDOS, eigenval, ikp, bs_env, n_E, E_min, proj_mo_on_kind)
1702
1703 REAL(kind=dp), DIMENSION(:) :: dos
1704 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: pdos
1705 REAL(kind=dp), DIMENSION(:) :: eigenval
1706 INTEGER :: ikp
1707 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1708 INTEGER :: n_e
1709 REAL(kind=dp) :: e_min
1710 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: proj_mo_on_kind
1711
1712 CHARACTER(LEN=*), PARAMETER :: routinen = 'add_to_DOS_PDOS'
1713
1714 INTEGER :: handle, i_e, i_kind, i_mo, n_mo, nkind
1715 REAL(kind=dp) :: broadening, energy, energy_step_dos, wkp
1716
1717 CALL timeset(routinen, handle)
1718
1719 energy_step_dos = bs_env%energy_step_DOS
1720 broadening = bs_env%broadening_DOS
1721
1722 n_mo = SIZE(eigenval)
1723 nkind = SIZE(proj_mo_on_kind, 2)
1724
1725 ! normalize to closed-shell / open-shell
1726 wkp = bs_env%kpoints_DOS%wkp(ikp)*bs_env%spin_degeneracy
1727 DO i_e = 1, n_e
1728 energy = e_min + i_e*energy_step_dos
1729 DO i_mo = 1, n_mo
1730 ! DOS
1731 dos(i_e) = dos(i_e) + wkp*gaussian(energy - eigenval(i_mo), broadening)
1732
1733 ! PDOS
1734 DO i_kind = 1, nkind
1735 IF (proj_mo_on_kind(i_mo, i_kind) > 0.0_dp) THEN
1736 pdos(i_e, i_kind) = pdos(i_e, i_kind) + &
1737 proj_mo_on_kind(i_mo, i_kind)*wkp* &
1738 gaussian(energy - eigenval(i_mo), broadening)
1739 END IF
1740 END DO
1741 END DO
1742 END DO
1743
1744 CALL timestop(handle)
1745
1746 END SUBROUTINE add_to_dos_pdos
1747
1748! **************************************************************************************************
1749!> \brief ...
1750!> \param LDOS_2d ...
1751!> \param qs_env ...
1752!> \param ikp ...
1753!> \param bs_env ...
1754!> \param cfm_mos_ikp ...
1755!> \param eigenval ...
1756!> \param band_edges ...
1757!> \param do_spinor ...
1758!> \param cfm_non_spinor ...
1759! **************************************************************************************************
1760 SUBROUTINE add_to_ldos_2d(LDOS_2d, qs_env, ikp, bs_env, cfm_mos_ikp, eigenval, &
1761 band_edges, do_spinor, cfm_non_spinor)
1762 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: ldos_2d
1763 TYPE(qs_environment_type), POINTER :: qs_env
1764 INTEGER :: ikp
1765 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1766 TYPE(cp_cfm_type) :: cfm_mos_ikp
1767 REAL(kind=dp), DIMENSION(:) :: eigenval
1768 TYPE(band_edges_type) :: band_edges
1769 LOGICAL, OPTIONAL :: do_spinor
1770 TYPE(cp_cfm_type), OPTIONAL :: cfm_non_spinor
1771
1772 CHARACTER(LEN=*), PARAMETER :: routinen = 'add_to_LDOS_2d'
1773
1774 INTEGER :: handle, i_e, i_x_end, i_x_start, i_y_end, i_y_start, i_z, i_z_end, i_z_start, &
1775 j_col, j_mo, n_e, n_mo, n_z, ncol_local, nimages, z_end_global, z_start_global
1776 INTEGER, DIMENSION(:), POINTER :: col_indices
1777 LOGICAL :: is_any_weight_non_zero, my_do_spinor
1778 REAL(kind=dp) :: broadening, e_max, e_min, &
1779 e_total_window, energy, energy_step, &
1780 energy_window, spin_degeneracy, weight
1781 TYPE(cp_cfm_type) :: cfm_weighted_dm_ikp, cfm_work
1782 TYPE(cp_fm_type) :: fm_non_spinor, fm_weighted_dm_mic
1783 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: weighted_dm_mic
1784 TYPE(dft_control_type), POINTER :: dft_control
1785 TYPE(pw_c1d_gs_type) :: rho_g
1786 TYPE(pw_env_type), POINTER :: pw_env
1787 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1788 TYPE(pw_r3d_rs_type) :: ldos_3d
1789 TYPE(qs_ks_env_type), POINTER :: ks_env
1790
1791 CALL timeset(routinen, handle)
1792
1793 my_do_spinor = .false.
1794 IF (PRESENT(do_spinor)) my_do_spinor = do_spinor
1795
1796 CALL get_qs_env(qs_env, ks_env=ks_env, pw_env=pw_env, dft_control=dft_control)
1797
1798 ! previously, dft_control%nimages set to # neighbor cells, revert for Γ-only KS matrix
1799 nimages = dft_control%nimages
1800 dft_control%nimages = bs_env%nimages_scf
1801
1802 energy_window = bs_env%energy_window_DOS
1803 energy_step = bs_env%energy_step_DOS
1804 broadening = bs_env%broadening_DOS
1805
1806 e_min = band_edges%VBM - 0.5_dp*energy_window
1807 e_max = band_edges%CBM + 0.5_dp*energy_window
1808 e_total_window = e_max - e_min
1809
1810 n_e = int(e_total_window/energy_step)
1811
1812 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
1813
1814 CALL auxbas_pw_pool%create_pw(ldos_3d)
1815 CALL auxbas_pw_pool%create_pw(rho_g)
1816
1817 i_x_start = lbound(ldos_3d%array, 1)
1818 i_x_end = ubound(ldos_3d%array, 1)
1819 i_y_start = lbound(ldos_3d%array, 2)
1820 i_y_end = ubound(ldos_3d%array, 2)
1821 i_z_start = lbound(ldos_3d%array, 3)
1822 i_z_end = ubound(ldos_3d%array, 3)
1823
1824 z_start_global = i_z_start
1825 z_end_global = i_z_end
1826
1827 CALL bs_env%para_env%min(z_start_global)
1828 CALL bs_env%para_env%max(z_end_global)
1829 n_z = z_end_global - z_start_global + 1
1830
1831 IF (any(abs(bs_env%hmat(1:2, 3)) > 1.0e-6_dp) .OR. any(abs(bs_env%hmat(3, 1:2)) > 1.0e-6_dp)) &
1832 cpabort(°"Please choose a cell that has 90 angles to the z-direction.")
1833 ! for integration, we need the dz and the conversion from H -> eV and a_Bohr -> Å
1834 bs_env%unit_ldos_int_z_inv_Ang2_eV = bs_env%hmat(3, 3)/real(n_z, kind=dp)/evolt/angstrom**2
1835
1836 IF (ikp == 1) THEN
1837 ALLOCATE (ldos_2d(i_x_start:i_x_end, i_y_start:i_y_end, n_e))
1838 ldos_2d(:, :, :) = 0.0_dp
1839 END IF
1840
1841 CALL cp_cfm_create(cfm_work, cfm_mos_ikp%matrix_struct)
1842 CALL cp_cfm_create(cfm_weighted_dm_ikp, cfm_mos_ikp%matrix_struct)
1843 CALL cp_fm_create(fm_weighted_dm_mic, cfm_mos_ikp%matrix_struct)
1844 IF (my_do_spinor) THEN
1845 CALL cp_fm_create(fm_non_spinor, cfm_non_spinor%matrix_struct)
1846 END IF
1847
1848 CALL cp_cfm_get_info(matrix=cfm_mos_ikp, &
1849 ncol_global=n_mo, &
1850 ncol_local=ncol_local, &
1851 col_indices=col_indices)
1852
1853 NULLIFY (weighted_dm_mic)
1854 CALL dbcsr_allocate_matrix_set(weighted_dm_mic, 1)
1855 ALLOCATE (weighted_dm_mic(1)%matrix)
1856 CALL dbcsr_create(weighted_dm_mic(1)%matrix, template=bs_env%mat_ao_ao%matrix, &
1857 matrix_type=dbcsr_type_symmetric)
1858
1859 DO i_e = 1, n_e
1860
1861 energy = e_min + i_e*energy_step
1862
1863 is_any_weight_non_zero = .false.
1864
1865 DO j_col = 1, ncol_local
1866
1867 j_mo = col_indices(j_col)
1868
1869 IF (my_do_spinor) THEN
1870 spin_degeneracy = 1.0_dp
1871 ELSE
1872 spin_degeneracy = bs_env%spin_degeneracy
1873 END IF
1874
1875 weight = gaussian(energy - eigenval(j_mo), broadening)*spin_degeneracy
1876
1877 cfm_work%local_data(:, j_col) = cfm_mos_ikp%local_data(:, j_col)*weight
1878
1879 IF (weight > 1.0e-5_dp) is_any_weight_non_zero = .true.
1880
1881 END DO
1882
1883 CALL bs_env%para_env%sync()
1884 CALL bs_env%para_env%sum(is_any_weight_non_zero)
1885 CALL bs_env%para_env%sync()
1886
1887 ! cycle if there are no states at the energy i_E
1888 IF (is_any_weight_non_zero) THEN
1889
1890 CALL parallel_gemm('N', 'C', n_mo, n_mo, n_mo, z_one, &
1891 cfm_mos_ikp, cfm_work, z_zero, cfm_weighted_dm_ikp)
1892
1893 IF (my_do_spinor) THEN
1894
1895 ! contribution from up,up to fm_non_spinor
1896 CALL get_cfm_submat(cfm_non_spinor, cfm_weighted_dm_ikp, 1, 1)
1897 CALL cp_fm_set_all(fm_non_spinor, 0.0_dp)
1898 CALL mic_contribution_from_ikp(bs_env, qs_env, fm_non_spinor, &
1899 cfm_non_spinor, ikp, bs_env%kpoints_DOS, &
1900 "ORB", bs_env%kpoints_DOS%wkp(ikp))
1901
1902 ! add contribution from down,down to fm_non_spinor
1903 CALL get_cfm_submat(cfm_non_spinor, cfm_weighted_dm_ikp, n_mo/2, n_mo/2)
1904 CALL mic_contribution_from_ikp(bs_env, qs_env, fm_non_spinor, &
1905 cfm_non_spinor, ikp, bs_env%kpoints_DOS, &
1906 "ORB", bs_env%kpoints_DOS%wkp(ikp))
1907 CALL copy_fm_to_dbcsr(fm_non_spinor, weighted_dm_mic(1)%matrix, &
1908 keep_sparsity=.false.)
1909 ELSE
1910 CALL cp_fm_set_all(fm_weighted_dm_mic, 0.0_dp)
1911 CALL mic_contribution_from_ikp(bs_env, qs_env, fm_weighted_dm_mic, &
1912 cfm_weighted_dm_ikp, ikp, bs_env%kpoints_DOS, &
1913 "ORB", bs_env%kpoints_DOS%wkp(ikp))
1914 CALL copy_fm_to_dbcsr(fm_weighted_dm_mic, weighted_dm_mic(1)%matrix, &
1915 keep_sparsity=.false.)
1916 END IF
1917
1918 ldos_3d%array(:, :, :) = 0.0_dp
1919
1920 CALL calculate_rho_elec(matrix_p_kp=weighted_dm_mic, &
1921 rho=ldos_3d, &
1922 rho_gspace=rho_g, &
1923 ks_env=ks_env)
1924
1925 DO i_z = i_z_start, i_z_end
1926 ldos_2d(:, :, i_e) = ldos_2d(:, :, i_e) + ldos_3d%array(:, :, i_z)
1927 END DO
1928
1929 END IF
1930
1931 END DO
1932
1933 ! set back nimages
1934 dft_control%nimages = nimages
1935
1936 CALL auxbas_pw_pool%give_back_pw(ldos_3d)
1937 CALL auxbas_pw_pool%give_back_pw(rho_g)
1938
1939 CALL cp_cfm_release(cfm_work)
1940 CALL cp_cfm_release(cfm_weighted_dm_ikp)
1941
1942 CALL cp_fm_release(fm_weighted_dm_mic)
1943
1944 CALL dbcsr_deallocate_matrix_set(weighted_dm_mic)
1945
1946 IF (my_do_spinor) THEN
1947 CALL cp_fm_release(fm_non_spinor)
1948 END IF
1949
1950 CALL timestop(handle)
1951
1952 END SUBROUTINE add_to_ldos_2d
1953
1954! **************************************************************************************************
1955!> \brief ...
1956!> \param eigenval_spinor ...
1957!> \param ikp_for_file ...
1958!> \param ikp ...
1959!> \param bs_env ...
1960!> \param eigenval_spinor_G0W0 ...
1961! **************************************************************************************************
1962 SUBROUTINE write_soc_eigenvalues(eigenval_spinor, ikp_for_file, ikp, bs_env, eigenval_spinor_G0W0)
1963
1964 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eigenval_spinor
1965 INTEGER :: ikp_for_file, ikp
1966 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
1967 REAL(kind=dp), ALLOCATABLE, DIMENSION(:), OPTIONAL :: eigenval_spinor_g0w0
1968
1969 CHARACTER(LEN=*), PARAMETER :: routinen = 'write_SOC_eigenvalues'
1970
1971 CHARACTER(len=3) :: occ_vir
1972 CHARACTER(LEN=default_string_length) :: fname
1973 INTEGER :: handle, i_mo, iunit, n_occ_spinor
1974
1975 CALL timeset(routinen, handle)
1976
1977 fname = "bandstructure_SCF_and_G0W0_plus_SOC"
1978
1979 IF (bs_env%para_env%is_source()) THEN
1980
1981 IF (ikp_for_file == 1) THEN
1982 CALL open_file(trim(fname), unit_number=iunit, file_status="REPLACE", &
1983 file_action="WRITE")
1984 ELSE
1985 CALL open_file(trim(fname), unit_number=iunit, file_status="OLD", &
1986 file_action="WRITE", file_position="APPEND")
1987 END IF
1988
1989 WRITE (iunit, "(A)") " "
1990 WRITE (iunit, "(A10,I7,A25,3F10.4)") "kpoint: ", ikp_for_file, "coordinate: ", &
1991 bs_env%kpoints_DOS%xkp(:, ikp)
1992 WRITE (iunit, "(A)") " "
1993
1994 IF (PRESENT(eigenval_spinor_g0w0)) THEN
1995 ! SCF+SOC and G0W0+SOC eigenvalues
1996 WRITE (iunit, "(A5,A12,2A22)") "n", "k", ϵ"_nk^DFT+SOC (eV)", ϵ"_nk^G0W0+SOC (eV)"
1997 ELSE
1998 ! SCF+SOC eigenvalues only
1999 WRITE (iunit, "(A5,A12,A22)") "n", "k", ϵ"_nk^DFT+SOC (eV)"
2000 END IF
2001
2002 n_occ_spinor = bs_env%n_occ(1) + bs_env%n_occ(bs_env%n_spin)
2003
2004 DO i_mo = 1, SIZE(eigenval_spinor)
2005 IF (i_mo .LE. n_occ_spinor) occ_vir = 'occ'
2006 IF (i_mo > n_occ_spinor) occ_vir = 'vir'
2007 IF (PRESENT(eigenval_spinor_g0w0)) THEN
2008 ! SCF+SOC and G0W0+SOC eigenvalues
2009 WRITE (iunit, "(I5,3A,I5,4F16.3,2F17.3)") i_mo, ' (', occ_vir, ') ', &
2010 ikp_for_file, eigenval_spinor(i_mo)*evolt, eigenval_spinor_g0w0(i_mo)*evolt
2011 ELSE
2012 ! SCF+SOC eigenvalues only
2013 WRITE (iunit, "(I5,3A,I5,4F16.3,F17.3)") i_mo, ' (', occ_vir, ') ', &
2014 ikp_for_file, eigenval_spinor(i_mo)*evolt
2015 END IF
2016 END DO
2017
2018 CALL close_file(iunit)
2019
2020 END IF
2021
2022 CALL timestop(handle)
2023
2024 END SUBROUTINE write_soc_eigenvalues
2025
2026! **************************************************************************************************
2027!> \brief ...
2028!> \param int_number ...
2029!> \return ...
2030! **************************************************************************************************
2031 PURE FUNCTION count_digits(int_number)
2032
2033 INTEGER, INTENT(IN) :: int_number
2034 INTEGER :: count_digits
2035
2036 INTEGER :: digitcount, tempint
2037
2038 digitcount = 0
2039
2040 tempint = int_number
2041
2042 DO WHILE (tempint /= 0)
2043 tempint = tempint/10
2044 digitcount = digitcount + 1
2045 END DO
2046
2047 count_digits = digitcount
2048
2049 END FUNCTION count_digits
2050
2051! **************************************************************************************************
2052!> \brief ...
2053!> \param band_edges ...
2054!> \param scf_gw_soc ...
2055!> \param bs_env ...
2056! **************************************************************************************************
2057 SUBROUTINE write_band_edges(band_edges, scf_gw_soc, bs_env)
2058
2059 TYPE(band_edges_type) :: band_edges
2060 CHARACTER(LEN=*) :: scf_gw_soc
2061 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2062
2063 CHARACTER(LEN=*), PARAMETER :: routinen = 'write_band_edges'
2064
2065 CHARACTER(LEN=17) :: print_format
2066 INTEGER :: handle, u
2067
2068 CALL timeset(routinen, handle)
2069
2070 ! print format
2071 print_format = "(T2,2A,T61,F20.3)"
2072
2073 u = bs_env%unit_nr
2074 IF (u > 0) THEN
2075 WRITE (u, '(T2,A)') ''
2076 WRITE (u, print_format) scf_gw_soc, ' valence band maximum (eV):', band_edges%VBM*evolt
2077 WRITE (u, print_format) scf_gw_soc, ' conduction band minimum (eV):', band_edges%CBM*evolt
2078 WRITE (u, print_format) scf_gw_soc, ' indirect band gap (eV):', band_edges%IDBG*evolt
2079 WRITE (u, print_format) scf_gw_soc, ' direct band gap (eV):', band_edges%DBG*evolt
2080 END IF
2081
2082 CALL timestop(handle)
2083
2084 END SUBROUTINE write_band_edges
2085
2086! **************************************************************************************************
2087!> \brief ...
2088!> \param DOS ...
2089!> \param PDOS ...
2090!> \param bs_env ...
2091!> \param qs_env ...
2092!> \param scf_gw_soc ...
2093!> \param E_min ...
2094!> \param E_VBM ...
2095! **************************************************************************************************
2096 SUBROUTINE write_dos_pdos(DOS, PDOS, bs_env, qs_env, scf_gw_soc, E_min, E_VBM)
2097 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: dos
2098 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: pdos
2099 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2100 TYPE(qs_environment_type), POINTER :: qs_env
2101 CHARACTER(LEN=*) :: scf_gw_soc
2102 REAL(kind=dp) :: e_min, e_vbm
2103
2104 CHARACTER(LEN=*), PARAMETER :: routinen = 'write_dos_pdos'
2105
2106 CHARACTER(LEN=3), DIMENSION(100) :: elements
2107 CHARACTER(LEN=default_string_length) :: atom_name, fname, output_string
2108 INTEGER :: handle, i_e, i_kind, iatom, iunit, n_a, &
2109 n_e, nkind
2110 REAL(kind=dp) :: energy
2111 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
2112
2113 CALL timeset(routinen, handle)
2114
2115 WRITE (fname, "(3A)") "DOS_PDOS_", scf_gw_soc, ".out"
2116
2117 n_e = SIZE(pdos, 1)
2118 nkind = SIZE(pdos, 2)
2119 CALL get_qs_env(qs_env, particle_set=particle_set)
2120
2121 IF (bs_env%para_env%is_source()) THEN
2122
2123 CALL open_file(trim(fname), unit_number=iunit, file_status="REPLACE", file_action="WRITE")
2124
2125 n_a = 2 + nkind
2126
2127 DO iatom = 1, bs_env%n_atom
2128 CALL get_atomic_kind(atomic_kind=particle_set(iatom)%atomic_kind, &
2129 kind_number=i_kind, name=atom_name)
2130 elements(i_kind) = atom_name(1:3)
2131 END DO
2132
2133 WRITE (output_string, "(A,I1,A)") "(", n_a, "A)"
2134
2135 WRITE (iunit, trim(output_string)) "Energy-E_F (eV) DOS (1/eV) PDOS (1/eV) ", &
2136 " of atom type ", elements(1:nkind)
2137
2138 WRITE (output_string, "(A,I1,A)") "(", n_a, "F13.5)"
2139
2140 DO i_e = 1, n_e
2141 ! energy is relative to valence band maximum => - E_VBM
2142 energy = e_min + i_e*bs_env%energy_step_DOS - e_vbm
2143 WRITE (iunit, trim(output_string)) energy*evolt, dos(i_e)/evolt, pdos(i_e, :)/evolt
2144 END DO
2145
2146 CALL close_file(iunit)
2147
2148 END IF
2149
2150 CALL timestop(handle)
2151
2152 END SUBROUTINE write_dos_pdos
2153
2154! **************************************************************************************************
2155!> \brief ...
2156!> \param energy ...
2157!> \param broadening ...
2158!> \return ...
2159! **************************************************************************************************
2160 PURE FUNCTION gaussian(energy, broadening)
2161
2162 REAL(kind=dp), INTENT(IN) :: energy, broadening
2163 REAL(kind=dp) :: gaussian
2164
2165 IF (abs(energy) < 5*broadening) THEN
2166 gaussian = 1.0_dp/broadening/sqrt(twopi)*exp(-0.5_dp*energy**2/broadening**2)
2167 ELSE
2168 gaussian = 0.0_dp
2169 END IF
2170
2171 END FUNCTION
2172
2173! **************************************************************************************************
2174!> \brief ...
2175!> \param proj_mo_on_kind ...
2176!> \param qs_env ...
2177!> \param cfm_mos ...
2178!> \param cfm_s ...
2179! **************************************************************************************************
2180 SUBROUTINE compute_proj_mo_on_kind(proj_mo_on_kind, qs_env, cfm_mos, cfm_s)
2181 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: proj_mo_on_kind
2182 TYPE(qs_environment_type), POINTER :: qs_env
2183 TYPE(cp_cfm_type) :: cfm_mos, cfm_s
2184
2185 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_proj_mo_on_kind'
2186
2187 INTEGER :: handle, i_atom, i_global, i_kind, i_row, &
2188 j_col, n_ao, n_mo, ncol_local, nkind, &
2189 nrow_local
2190 INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_from_bf, kind_of
2191 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
2192 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
2193 TYPE(cp_cfm_type) :: cfm_proj, cfm_s_i_kind, cfm_work
2194 TYPE(cp_fm_type) :: fm_proj_im, fm_proj_re
2195
2196 CALL timeset(routinen, handle)
2197
2198 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, nkind=nkind)
2199 CALL get_atomic_kind_set(atomic_kind_set, kind_of=kind_of)
2200
2201 CALL cp_cfm_get_info(matrix=cfm_mos, &
2202 nrow_global=n_mo, &
2203 nrow_local=nrow_local, &
2204 ncol_local=ncol_local, &
2205 row_indices=row_indices, &
2206 col_indices=col_indices)
2207
2208 n_ao = qs_env%bs_env%n_ao
2209
2210 ALLOCATE (atom_from_bf(n_ao))
2211 CALL get_atom_index_from_basis_function_index(qs_env, atom_from_bf, n_ao, "ORB")
2212
2213 proj_mo_on_kind(:, :) = 0.0_dp
2214
2215 CALL cp_cfm_create(cfm_s_i_kind, cfm_s%matrix_struct)
2216 CALL cp_cfm_create(cfm_work, cfm_s%matrix_struct)
2217 CALL cp_cfm_create(cfm_proj, cfm_s%matrix_struct)
2218 CALL cp_fm_create(fm_proj_re, cfm_s%matrix_struct)
2219 CALL cp_fm_create(fm_proj_im, cfm_s%matrix_struct)
2220
2221 DO i_kind = 1, nkind
2222
2223 CALL cp_cfm_to_cfm(cfm_s, cfm_s_i_kind)
2224
2225 ! set entries in overlap matrix to zero which do not belong to atoms of i_kind
2226 DO j_col = 1, ncol_local
2227 DO i_row = 1, nrow_local
2228
2229 i_global = row_indices(i_row)
2230
2231 IF (i_global .LE. n_ao) THEN
2232 i_atom = atom_from_bf(i_global)
2233 ELSE IF (i_global .LE. 2*n_ao) THEN
2234 i_atom = atom_from_bf(i_global - n_ao)
2235 ELSE
2236 cpabort("Wrong indices.")
2237 END IF
2238
2239 IF (i_kind .NE. kind_of(i_atom)) THEN
2240 cfm_s_i_kind%local_data(i_row, j_col) = z_zero
2241 END IF
2242
2243 END DO
2244 END DO
2245
2246 CALL parallel_gemm('N', 'N', n_mo, n_mo, n_mo, z_one, &
2247 cfm_s_i_kind, cfm_mos, z_zero, cfm_work)
2248 CALL parallel_gemm('C', 'N', n_mo, n_mo, n_mo, z_one, &
2249 cfm_mos, cfm_work, z_zero, cfm_proj)
2250
2251 CALL cp_cfm_to_fm(cfm_proj, fm_proj_re, fm_proj_im)
2252
2253 CALL cp_fm_get_diag(fm_proj_im, proj_mo_on_kind(:, i_kind))
2254 CALL cp_fm_get_diag(fm_proj_re, proj_mo_on_kind(:, i_kind))
2255
2256 END DO ! i_kind
2257
2258 CALL cp_cfm_release(cfm_s_i_kind)
2259 CALL cp_cfm_release(cfm_work)
2260 CALL cp_cfm_release(cfm_proj)
2261 CALL cp_fm_release(fm_proj_re)
2262 CALL cp_fm_release(fm_proj_im)
2263
2264 CALL timestop(handle)
2265
2266 END SUBROUTINE compute_proj_mo_on_kind
2267
2268! **************************************************************************************************
2269!> \brief ...
2270!> \param cfm_spinor_ikp ...
2271!> \param cfm_spinor_Gamma ...
2272!> \param fm_struct_non_spinor ...
2273!> \param ikp ...
2274!> \param qs_env ...
2275!> \param kpoints ...
2276!> \param basis_type ...
2277! **************************************************************************************************
2278 SUBROUTINE cfm_ikp_from_cfm_spinor_gamma(cfm_spinor_ikp, cfm_spinor_Gamma, fm_struct_non_spinor, &
2279 ikp, qs_env, kpoints, basis_type)
2280 TYPE(cp_cfm_type) :: cfm_spinor_ikp, cfm_spinor_gamma
2281 TYPE(cp_fm_struct_type), POINTER :: fm_struct_non_spinor
2282 INTEGER :: ikp
2283 TYPE(qs_environment_type), POINTER :: qs_env
2284 TYPE(kpoint_type), POINTER :: kpoints
2285 CHARACTER(LEN=*) :: basis_type
2286
2287 CHARACTER(LEN=*), PARAMETER :: routinen = 'cfm_ikp_from_cfm_spinor_Gamma'
2288
2289 INTEGER :: handle, i_block, i_offset, j_block, &
2290 j_offset, n_ao
2291 TYPE(cp_cfm_type) :: cfm_non_spinor_gamma, cfm_non_spinor_ikp
2292 TYPE(cp_fm_type) :: fm_non_spinor_gamma_im, &
2293 fm_non_spinor_gamma_re
2294
2295 CALL timeset(routinen, handle)
2296
2297 CALL cp_cfm_create(cfm_non_spinor_gamma, fm_struct_non_spinor)
2298 CALL cp_cfm_create(cfm_non_spinor_ikp, fm_struct_non_spinor)
2299 CALL cp_fm_create(fm_non_spinor_gamma_re, fm_struct_non_spinor)
2300 CALL cp_fm_create(fm_non_spinor_gamma_im, fm_struct_non_spinor)
2301
2302 CALL cp_cfm_get_info(cfm_non_spinor_gamma, nrow_global=n_ao)
2303
2304 CALL cp_cfm_set_all(cfm_spinor_ikp, z_zero)
2305
2306 DO i_block = 0, 1
2307 DO j_block = 0, 1
2308 i_offset = i_block*n_ao + 1
2309 j_offset = j_block*n_ao + 1
2310 CALL get_cfm_submat(cfm_non_spinor_gamma, cfm_spinor_gamma, i_offset, j_offset)
2311 CALL cp_cfm_to_fm(cfm_non_spinor_gamma, fm_non_spinor_gamma_re, fm_non_spinor_gamma_im)
2312
2313 ! transform real part of Gamma-point matrix to ikp
2314 CALL cfm_ikp_from_fm_gamma(cfm_non_spinor_ikp, fm_non_spinor_gamma_re, &
2315 ikp, qs_env, kpoints, basis_type)
2316 CALL add_cfm_submat(cfm_spinor_ikp, cfm_non_spinor_ikp, i_offset, j_offset)
2317
2318 ! transform imag part of Gamma-point matrix to ikp
2319 CALL cfm_ikp_from_fm_gamma(cfm_non_spinor_ikp, fm_non_spinor_gamma_im, &
2320 ikp, qs_env, kpoints, basis_type)
2321 CALL add_cfm_submat(cfm_spinor_ikp, cfm_non_spinor_ikp, i_offset, j_offset, gaussi)
2322
2323 END DO
2324 END DO
2325
2326 CALL cp_cfm_release(cfm_non_spinor_gamma)
2327 CALL cp_cfm_release(cfm_non_spinor_ikp)
2328 CALL cp_fm_release(fm_non_spinor_gamma_re)
2329 CALL cp_fm_release(fm_non_spinor_gamma_im)
2330
2331 CALL timestop(handle)
2332
2333 END SUBROUTINE cfm_ikp_from_cfm_spinor_gamma
2334
2335! **************************************************************************************************
2336!> \brief ...
2337!> \param cfm_ikp ...
2338!> \param fm_Gamma ...
2339!> \param ikp ...
2340!> \param qs_env ...
2341!> \param kpoints ...
2342!> \param basis_type ...
2343! **************************************************************************************************
2344 SUBROUTINE cfm_ikp_from_fm_gamma(cfm_ikp, fm_Gamma, ikp, qs_env, kpoints, basis_type)
2345 TYPE(cp_cfm_type) :: cfm_ikp
2346 TYPE(cp_fm_type) :: fm_gamma
2347 INTEGER :: ikp
2348 TYPE(qs_environment_type), POINTER :: qs_env
2349 TYPE(kpoint_type), POINTER :: kpoints
2350 CHARACTER(LEN=*) :: basis_type
2351
2352 CHARACTER(LEN=*), PARAMETER :: routinen = 'cfm_ikp_from_fm_Gamma'
2353
2354 INTEGER :: col_global, handle, i_atom, i_atom_old, i_cell, i_mic_cell, i_row, j_atom, &
2355 j_atom_old, j_cell, j_col, n_bf, ncol_local, nrow_local, num_cells, row_global
2356 INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_from_bf
2357 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
2358 INTEGER, DIMENSION(:, :), POINTER :: index_to_cell
2359 LOGICAL :: i_cell_is_the_minimum_image_cell
2360 REAL(kind=dp) :: abs_rab_cell_i, abs_rab_cell_j, arg
2361 REAL(kind=dp), DIMENSION(3) :: cell_vector, cell_vector_j, rab_cell_i, &
2362 rab_cell_j
2363 REAL(kind=dp), DIMENSION(3, 3) :: hmat
2364 TYPE(cell_type), POINTER :: cell
2365 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
2366
2367 CALL timeset(routinen, handle)
2368
2369 IF (.NOT. ASSOCIATED(cfm_ikp%local_data)) THEN
2370 CALL cp_cfm_create(cfm_ikp, fm_gamma%matrix_struct)
2371 END IF
2372 CALL cp_cfm_set_all(cfm_ikp, z_zero)
2373
2374 CALL cp_fm_get_info(matrix=fm_gamma, &
2375 nrow_local=nrow_local, &
2376 ncol_local=ncol_local, &
2377 row_indices=row_indices, &
2378 col_indices=col_indices)
2379
2380 ! get number of basis functions (bf) for different basis sets
2381 IF (basis_type == "ORB") THEN
2382 n_bf = qs_env%bs_env%n_ao
2383 ELSE IF (basis_type == "RI_AUX") THEN
2384 n_bf = qs_env%bs_env%n_RI
2385 ELSE
2386 cpabort("Only ORB and RI_AUX basis implemented.")
2387 END IF
2388
2389 ALLOCATE (atom_from_bf(n_bf))
2390 CALL get_atom_index_from_basis_function_index(qs_env, atom_from_bf, n_bf, basis_type)
2391
2392 NULLIFY (cell, particle_set)
2393 CALL get_qs_env(qs_env, cell=cell, particle_set=particle_set)
2394 CALL get_cell(cell=cell, h=hmat)
2395
2396 index_to_cell => kpoints%index_to_cell
2397
2398 num_cells = SIZE(index_to_cell, 2)
2399 i_atom_old = 0
2400 j_atom_old = 0
2401
2402 DO j_col = 1, ncol_local
2403 DO i_row = 1, nrow_local
2404
2405 row_global = row_indices(i_row)
2406 col_global = col_indices(j_col)
2407
2408 i_atom = atom_from_bf(row_global)
2409 j_atom = atom_from_bf(col_global)
2410
2411 ! we only need to check for new MIC cell for new i_atom-j_atom pair
2412 IF (i_atom .NE. i_atom_old .OR. j_atom .NE. j_atom_old) THEN
2413 DO i_cell = 1, num_cells
2414
2415 ! only check nearest neigbors
2416 IF (any(abs(index_to_cell(1:3, i_cell)) > 1)) cycle
2417
2418 cell_vector(1:3) = matmul(hmat, real(index_to_cell(1:3, i_cell), dp))
2419
2420 rab_cell_i(1:3) = pbc(particle_set(i_atom)%r(1:3), cell) - &
2421 (pbc(particle_set(j_atom)%r(1:3), cell) + cell_vector(1:3))
2422 abs_rab_cell_i = sqrt(rab_cell_i(1)**2 + rab_cell_i(2)**2 + rab_cell_i(3)**2)
2423
2424 ! minimum image convention
2425 i_cell_is_the_minimum_image_cell = .true.
2426 DO j_cell = 1, num_cells
2427 cell_vector_j(1:3) = matmul(hmat, real(index_to_cell(1:3, j_cell), dp))
2428 rab_cell_j(1:3) = pbc(particle_set(i_atom)%r(1:3), cell) - &
2429 (pbc(particle_set(j_atom)%r(1:3), cell) + cell_vector_j(1:3))
2430 abs_rab_cell_j = sqrt(rab_cell_j(1)**2 + rab_cell_j(2)**2 + rab_cell_j(3)**2)
2431
2432 IF (abs_rab_cell_i > abs_rab_cell_j + 1.0e-6_dp) THEN
2433 i_cell_is_the_minimum_image_cell = .false.
2434 END IF
2435 END DO
2436
2437 IF (i_cell_is_the_minimum_image_cell) THEN
2438 i_mic_cell = i_cell
2439 END IF
2440
2441 END DO ! i_cell
2442 END IF
2443
2444 arg = real(index_to_cell(1, i_mic_cell), dp)*kpoints%xkp(1, ikp) + &
2445 REAL(index_to_cell(2, i_mic_cell), dp)*kpoints%xkp(2, ikp) + &
2446 REAL(index_to_cell(3, i_mic_cell), dp)*kpoints%xkp(3, ikp)
2447
2448 cfm_ikp%local_data(i_row, j_col) = cos(twopi*arg)*fm_gamma%local_data(i_row, j_col)*z_one + &
2449 sin(twopi*arg)*fm_gamma%local_data(i_row, j_col)*gaussi
2450
2451 j_atom_old = j_atom
2452 i_atom_old = i_atom
2453
2454 END DO ! j_col
2455 END DO ! i_row
2456
2457 CALL timestop(handle)
2458
2459 END SUBROUTINE cfm_ikp_from_fm_gamma
2460
2461! **************************************************************************************************
2462!> \brief ...
2463!> \param bs_env ...
2464!> \param qs_env ...
2465!> \param fm_W_MIC_freq_j ...
2466!> \param cfm_W_ikp_freq_j ...
2467!> \param ikp ...
2468!> \param kpoints ...
2469!> \param basis_type ...
2470!> \param wkp_ext ...
2471! **************************************************************************************************
2472 SUBROUTINE mic_contribution_from_ikp(bs_env, qs_env, fm_W_MIC_freq_j, &
2473 cfm_W_ikp_freq_j, ikp, kpoints, basis_type, wkp_ext)
2474 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2475 TYPE(qs_environment_type), POINTER :: qs_env
2476 TYPE(cp_fm_type) :: fm_w_mic_freq_j
2477 TYPE(cp_cfm_type) :: cfm_w_ikp_freq_j
2478 INTEGER, INTENT(IN) :: ikp
2479 TYPE(kpoint_type), POINTER :: kpoints
2480 CHARACTER(LEN=*) :: basis_type
2481 REAL(kind=dp), OPTIONAL :: wkp_ext
2482
2483 CHARACTER(LEN=*), PARAMETER :: routinen = 'MIC_contribution_from_ikp'
2484
2485 INTEGER :: handle, i_bf, iatom, iatom_old, irow, &
2486 j_bf, jatom, jatom_old, jcol, n_bf, &
2487 ncol_local, nrow_local, num_cells
2488 INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_from_bf_index
2489 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
2490 INTEGER, DIMENSION(:, :), POINTER :: index_to_cell
2491 REAL(kind=dp) :: contribution, weight_im, weight_re, &
2492 wkp_of_ikp
2493 REAL(kind=dp), DIMENSION(3, 3) :: hmat
2494 REAL(kind=dp), DIMENSION(:), POINTER :: wkp
2495 REAL(kind=dp), DIMENSION(:, :), POINTER :: xkp
2496 TYPE(cell_type), POINTER :: cell
2497 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
2498
2499 CALL timeset(routinen, handle)
2500
2501 ! get number of basis functions (bf) for different basis sets
2502 IF (basis_type == "ORB") THEN
2503 n_bf = qs_env%bs_env%n_ao
2504 ELSE IF (basis_type == "RI_AUX") THEN
2505 n_bf = qs_env%bs_env%n_RI
2506 ELSE
2507 cpabort("Only ORB and RI_AUX basis implemented.")
2508 END IF
2509
2510 ALLOCATE (atom_from_bf_index(n_bf))
2511 CALL get_atom_index_from_basis_function_index(qs_env, atom_from_bf_index, n_bf, basis_type)
2512
2513 NULLIFY (cell, particle_set)
2514 CALL get_qs_env(qs_env, cell=cell, particle_set=particle_set)
2515 CALL get_cell(cell=cell, h=hmat)
2516
2517 CALL cp_cfm_get_info(matrix=cfm_w_ikp_freq_j, &
2518 nrow_local=nrow_local, &
2519 ncol_local=ncol_local, &
2520 row_indices=row_indices, &
2521 col_indices=col_indices)
2522
2523 CALL get_kpoint_info(kpoints, xkp=xkp, wkp=wkp)
2524 index_to_cell => kpoints%index_to_cell
2525 num_cells = SIZE(index_to_cell, 2)
2526
2527 iatom_old = 0
2528 jatom_old = 0
2529
2530 DO jcol = 1, ncol_local
2531 DO irow = 1, nrow_local
2532
2533 i_bf = row_indices(irow)
2534 j_bf = col_indices(jcol)
2535
2536 iatom = atom_from_bf_index(i_bf)
2537 jatom = atom_from_bf_index(j_bf)
2538
2539 IF (PRESENT(wkp_ext)) THEN
2540 wkp_of_ikp = wkp_ext
2541 ELSE
2542 SELECT CASE (bs_env%l_RI(i_bf) + bs_env%l_RI(j_bf))
2543 CASE (0)
2544 ! both RI functions are s-functions, k-extrapolation for 2D and 3D
2545 wkp_of_ikp = wkp(ikp)
2546 CASE (1)
2547 ! one function is an s-function, the other a p-function, k-extrapolation for 3D
2548 wkp_of_ikp = bs_env%wkp_s_p(ikp)
2549 CASE DEFAULT
2550 ! for any other matrix element of W, there is no need for extrapolation
2551 wkp_of_ikp = bs_env%wkp_no_extra(ikp)
2552 END SELECT
2553 END IF
2554
2555 IF (iatom .NE. iatom_old .OR. jatom .NE. jatom_old) THEN
2556
2557 CALL compute_weight_re_im(weight_re, weight_im, &
2558 num_cells, iatom, jatom, xkp(1:3, ikp), wkp_of_ikp, &
2559 cell, index_to_cell, hmat, particle_set)
2560
2561 iatom_old = iatom
2562 jatom_old = jatom
2563
2564 END IF
2565
2566 contribution = weight_re*real(cfm_w_ikp_freq_j%local_data(irow, jcol)) + &
2567 weight_im*aimag(cfm_w_ikp_freq_j%local_data(irow, jcol))
2568
2569 fm_w_mic_freq_j%local_data(irow, jcol) = fm_w_mic_freq_j%local_data(irow, jcol) &
2570 + contribution
2571
2572 END DO
2573 END DO
2574
2575 CALL timestop(handle)
2576
2577 END SUBROUTINE mic_contribution_from_ikp
2578
2579! **************************************************************************************************
2580!> \brief ...
2581!> \param xkp ...
2582!> \param ikp_start ...
2583!> \param ikp_end ...
2584!> \param grid ...
2585! **************************************************************************************************
2586 SUBROUTINE compute_xkp(xkp, ikp_start, ikp_end, grid)
2587
2588 REAL(kind=dp), DIMENSION(:, :), POINTER :: xkp
2589 INTEGER :: ikp_start, ikp_end
2590 INTEGER, DIMENSION(3) :: grid
2591
2592 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_xkp'
2593
2594 INTEGER :: handle, i, ix, iy, iz
2595
2596 CALL timeset(routinen, handle)
2597
2598 i = ikp_start
2599 DO ix = 1, grid(1)
2600 DO iy = 1, grid(2)
2601 DO iz = 1, grid(3)
2602
2603 IF (i > ikp_end) cycle
2604
2605 xkp(1, i) = real(2*ix - grid(1) - 1, kind=dp)/(2._dp*real(grid(1), kind=dp))
2606 xkp(2, i) = real(2*iy - grid(2) - 1, kind=dp)/(2._dp*real(grid(2), kind=dp))
2607 xkp(3, i) = real(2*iz - grid(3) - 1, kind=dp)/(2._dp*real(grid(3), kind=dp))
2608 i = i + 1
2609
2610 END DO
2611 END DO
2612 END DO
2613
2614 CALL timestop(handle)
2615
2616 END SUBROUTINE compute_xkp
2617
2618! **************************************************************************************************
2619!> \brief ...
2620!> \param kpoints ...
2621!> \param qs_env ...
2622! **************************************************************************************************
2623 SUBROUTINE kpoint_init_cell_index_simple(kpoints, qs_env)
2624
2625 TYPE(kpoint_type), POINTER :: kpoints
2626 TYPE(qs_environment_type), POINTER :: qs_env
2627
2628 CHARACTER(LEN=*), PARAMETER :: routinen = 'kpoint_init_cell_index_simple'
2629
2630 INTEGER :: handle, nimages
2631 TYPE(dft_control_type), POINTER :: dft_control
2632 TYPE(mp_para_env_type), POINTER :: para_env
2633 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
2634 POINTER :: sab_orb
2635
2636 CALL timeset(routinen, handle)
2637
2638 NULLIFY (dft_control, para_env, sab_orb)
2639 CALL get_qs_env(qs_env=qs_env, para_env=para_env, dft_control=dft_control, sab_orb=sab_orb)
2640 nimages = dft_control%nimages
2641 CALL kpoint_init_cell_index(kpoints, sab_orb, para_env, dft_control)
2642
2643 ! set back dft_control%nimages
2644 dft_control%nimages = nimages
2645
2646 CALL timestop(handle)
2647
2648 END SUBROUTINE kpoint_init_cell_index_simple
2649
2650! **************************************************************************************************
2651!> \brief ...
2652!> \param qs_env ...
2653!> \param bs_env ...
2654! **************************************************************************************************
2655 SUBROUTINE soc(qs_env, bs_env)
2656 TYPE(qs_environment_type), POINTER :: qs_env
2657 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2658
2659 CHARACTER(LEN=*), PARAMETER :: routinen = 'soc'
2660
2661 INTEGER :: handle
2662
2663 CALL timeset(routinen, handle)
2664
2665 ! V^SOC_µν^(α),R = ħ/2 < ϕ_µ cell O | sum_ℓ ΔV_ℓ^SO(r,r') L^(α) | ϕ_ν cell R>, α = x,y,z
2666 ! see Hartwigsen, Goedecker, Hutter, Eq.(18), (19) (doi.org/10.1103/PhysRevB.58.3641)
2667 CALL v_soc_xyz_from_pseudopotential(qs_env, bs_env%mat_V_SOC_xyz)
2668
2669 ! Calculate H^SOC_µν,σσ'(k) = sum_α V^SOC_µν^(α)(k)*Pauli-matrix^(α)_σσ'
2670 ! see Hartwigsen, Goedecker, Hutter, Eq.(18) (doi.org/10.1103/PhysRevB.58.3641)
2671 SELECT CASE (bs_env%small_cell_full_kp_or_large_cell_Gamma)
2672 CASE (large_cell_gamma)
2673
2674 ! H^SOC_µν,σσ' = sum_α V^SOC_µν^(α)*Pauli-matrix^(α)_σσ'
2675 CALL h_ks_spinor_gamma(bs_env)
2676
2677 CASE (small_cell_full_kp)
2678
2679 ! V^SOC_µν^(α),R -> V^SOC_µν^(α)(k); then calculate spinor H^SOC_µν,σσ'(k) (see above)
2680 CALL h_ks_spinor_kp(qs_env, bs_env)
2681
2682 END SELECT
2683
2684 CALL timestop(handle)
2685
2686 END SUBROUTINE soc
2687
2688! **************************************************************************************************
2689!> \brief ...
2690!> \param bs_env ...
2691! **************************************************************************************************
2692 SUBROUTINE h_ks_spinor_gamma(bs_env)
2693
2694 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2695
2696 CHARACTER(LEN=*), PARAMETER :: routinen = 'H_KS_spinor_Gamma'
2697
2698 INTEGER :: handle, nao, s
2699 TYPE(cp_fm_struct_type), POINTER :: str
2700
2701 CALL timeset(routinen, handle)
2702
2703 CALL cp_fm_get_info(bs_env%fm_ks_Gamma(1), nrow_global=nao)
2704
2705 ALLOCATE (bs_env%cfm_SOC_spinor_ao(1))
2706 CALL create_cfm_double(bs_env%cfm_SOC_spinor_ao(1), fm_orig=bs_env%fm_ks_Gamma(1))
2707 CALL cp_cfm_set_all(bs_env%cfm_SOC_spinor_ao(1), z_zero)
2708
2709 str => bs_env%fm_ks_Gamma(1)%matrix_struct
2710
2711 s = nao + 1
2712
2713 ! careful: inside add_dbcsr_submat, mat_V_SOC_xyz is multiplied by i because the real matrix
2714 ! mat_V_SOC_xyz is antisymmetric as V_SOC matrix is purely imaginary and Hermitian
2715 CALL add_dbcsr_submat(bs_env%cfm_SOC_spinor_ao(1), bs_env%mat_V_SOC_xyz(1, 1)%matrix, &
2716 str, s, 1, z_one, .true.)
2717 CALL add_dbcsr_submat(bs_env%cfm_SOC_spinor_ao(1), bs_env%mat_V_SOC_xyz(2, 1)%matrix, &
2718 str, s, 1, gaussi, .true.)
2719 CALL add_dbcsr_submat(bs_env%cfm_SOC_spinor_ao(1), bs_env%mat_V_SOC_xyz(3, 1)%matrix, &
2720 str, 1, 1, z_one, .false.)
2721 CALL add_dbcsr_submat(bs_env%cfm_SOC_spinor_ao(1), bs_env%mat_V_SOC_xyz(3, 1)%matrix, &
2722 str, s, s, -z_one, .false.)
2723
2724 CALL timestop(handle)
2725
2726 END SUBROUTINE h_ks_spinor_gamma
2727
2728! **************************************************************************************************
2729!> \brief ...
2730!> \param qs_env ...
2731!> \param bs_env ...
2732! **************************************************************************************************
2733 SUBROUTINE h_ks_spinor_kp(qs_env, bs_env)
2734 TYPE(qs_environment_type), POINTER :: qs_env
2735 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2736
2737 CHARACTER(LEN=*), PARAMETER :: routinen = 'H_KS_spinor_kp'
2738
2739 INTEGER :: handle, i_dim, ikp, n_spin, &
2740 nkp_bs_and_dos, s
2741 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index_scf
2742 REAL(kind=dp), DIMENSION(3) :: xkp
2743 TYPE(cp_cfm_type) :: cfm_v_soc_xyz_ikp
2744 TYPE(cp_fm_struct_type), POINTER :: str
2745 TYPE(kpoint_type), POINTER :: kpoints_scf
2746 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
2747 POINTER :: sab_nl
2748
2749 CALL timeset(routinen, handle)
2750
2751 nkp_bs_and_dos = bs_env%nkp_bs_and_DOS
2752 n_spin = bs_env%n_spin
2753 s = bs_env%n_ao + 1
2754 str => bs_env%cfm_ks_kp(1, 1)%matrix_struct
2755
2756 CALL cp_cfm_create(cfm_v_soc_xyz_ikp, bs_env%cfm_work_mo%matrix_struct)
2757
2758 CALL alloc_cfm_double_array_1d(bs_env%cfm_SOC_spinor_ao, bs_env%cfm_ks_kp(1, 1), nkp_bs_and_dos)
2759
2760 CALL get_qs_env(qs_env, kpoints=kpoints_scf)
2761
2762 NULLIFY (sab_nl)
2763 CALL get_kpoint_info(kpoints_scf, sab_nl=sab_nl, cell_to_index=cell_to_index_scf)
2764
2765 DO i_dim = 1, 3
2766
2767 DO ikp = 1, nkp_bs_and_dos
2768
2769 xkp(1:3) = bs_env%kpoints_DOS%xkp(1:3, ikp)
2770
2771 CALL cp_cfm_set_all(cfm_v_soc_xyz_ikp, z_zero)
2772
2773 CALL rsmat_to_kp(bs_env%mat_V_SOC_xyz, i_dim, xkp, cell_to_index_scf, &
2774 sab_nl, bs_env, cfm_v_soc_xyz_ikp, imag_rs_mat=.true.)
2775
2776 ! multiply V_SOC with i because bs_env%mat_V_SOC_xyz stores imag. part (real part = 0)
2777 CALL cp_cfm_scale(gaussi, cfm_v_soc_xyz_ikp)
2778
2779 SELECT CASE (i_dim)
2780 CASE (1)
2781 ! add V^SOC_x * σ_x for σ_x = ( (0,1) (1,0) )
2782 CALL add_cfm_submat(bs_env%cfm_SOC_spinor_ao(ikp), cfm_v_soc_xyz_ikp, 1, s)
2783 CALL add_cfm_submat(bs_env%cfm_SOC_spinor_ao(ikp), cfm_v_soc_xyz_ikp, s, 1)
2784 CASE (2)
2785 ! add V^SOC_y * σ_y for σ_y = ( (0,-i) (i,0) )
2786 CALL cp_cfm_scale(gaussi, cfm_v_soc_xyz_ikp)
2787 CALL add_cfm_submat(bs_env%cfm_SOC_spinor_ao(ikp), cfm_v_soc_xyz_ikp, 1, s)
2788 CALL cp_cfm_scale(-z_one, cfm_v_soc_xyz_ikp)
2789 CALL add_cfm_submat(bs_env%cfm_SOC_spinor_ao(ikp), cfm_v_soc_xyz_ikp, s, 1)
2790 CASE (3)
2791 ! add V^SOC_z * σ_z for σ_z = ( (1,0) (0,1) )
2792 CALL add_cfm_submat(bs_env%cfm_SOC_spinor_ao(ikp), cfm_v_soc_xyz_ikp, 1, 1)
2793 CALL cp_cfm_scale(-z_one, cfm_v_soc_xyz_ikp)
2794 CALL add_cfm_submat(bs_env%cfm_SOC_spinor_ao(ikp), cfm_v_soc_xyz_ikp, s, s)
2795 END SELECT
2796
2797 END DO
2798
2799 END DO ! ikp
2800
2801 CALL cp_cfm_release(cfm_v_soc_xyz_ikp)
2802
2803 CALL timestop(handle)
2804
2805 END SUBROUTINE h_ks_spinor_kp
2806
2807! **************************************************************************************************
2808!> \brief ...
2809!> \param cfm_array ...
2810!> \param cfm_template ...
2811!> \param n ...
2812! **************************************************************************************************
2813 SUBROUTINE alloc_cfm_double_array_1d(cfm_array, cfm_template, n)
2814 TYPE(cp_cfm_type), ALLOCATABLE, DIMENSION(:) :: cfm_array
2815 TYPE(cp_cfm_type) :: cfm_template
2816 INTEGER :: n
2817
2818 CHARACTER(LEN=*), PARAMETER :: routinen = 'alloc_cfm_double_array_1d'
2819
2820 INTEGER :: handle, i
2821
2822 CALL timeset(routinen, handle)
2823
2824 ALLOCATE (cfm_array(n))
2825 DO i = 1, n
2826 CALL create_cfm_double(cfm_array(i), cfm_orig=cfm_template)
2827 CALL cp_cfm_set_all(cfm_array(i), z_zero)
2828 END DO
2829
2830 CALL timestop(handle)
2831
2832 END SUBROUTINE alloc_cfm_double_array_1d
2833
2834! **************************************************************************************************
2835!> \brief ...
2836!> \param bs_env ...
2837! **************************************************************************************************
2838 SUBROUTINE get_all_vbm_cbm_bandgaps(bs_env)
2839
2840 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2841
2842 CHARACTER(LEN=*), PARAMETER :: routinen = 'get_all_VBM_CBM_bandgaps'
2843
2844 INTEGER :: handle
2845
2846 CALL timeset(routinen, handle)
2847
2848 CALL get_vbm_cbm_bandgaps(bs_env%band_edges_scf, bs_env%eigenval_scf, bs_env)
2849 CALL get_vbm_cbm_bandgaps(bs_env%band_edges_G0W0, bs_env%eigenval_G0W0, bs_env)
2850 CALL get_vbm_cbm_bandgaps(bs_env%band_edges_HF, bs_env%eigenval_HF, bs_env)
2851
2852 CALL timestop(handle)
2853
2854 END SUBROUTINE get_all_vbm_cbm_bandgaps
2855
2856! **************************************************************************************************
2857!> \brief ...
2858!> \param band_edges ...
2859!> \param ev ...
2860!> \param bs_env ...
2861! **************************************************************************************************
2862 SUBROUTINE get_vbm_cbm_bandgaps(band_edges, ev, bs_env)
2863 TYPE(band_edges_type) :: band_edges
2864 REAL(kind=dp), DIMENSION(:, :, :) :: ev
2865 TYPE(post_scf_bandstructure_type), POINTER :: bs_env
2866
2867 CHARACTER(LEN=*), PARAMETER :: routinen = 'get_VBM_CBM_bandgaps'
2868
2869 INTEGER :: handle, homo, homo_1, homo_2, ikp, &
2870 ispin, lumo, lumo_1, lumo_2, n_mo
2871 REAL(kind=dp) :: e_dbg_at_ikp
2872
2873 CALL timeset(routinen, handle)
2874
2875 n_mo = bs_env%n_ao
2876
2877 band_edges%DBG = 1000.0_dp
2878
2879 SELECT CASE (bs_env%n_spin)
2880 CASE (1)
2881 homo = bs_env%n_occ(1)
2882 lumo = homo + 1
2883 band_edges%VBM = maxval(ev(1:homo, :, 1))
2884 band_edges%CBM = minval(ev(homo + 1:n_mo, :, 1))
2885 CASE (2)
2886 homo_1 = bs_env%n_occ(1)
2887 lumo_1 = homo_1 + 1
2888 homo_2 = bs_env%n_occ(2)
2889 lumo_2 = homo_2 + 1
2890 band_edges%VBM = max(maxval(ev(1:homo_1, :, 1)), maxval(ev(1:homo_2, :, 2)))
2891 band_edges%CBM = min(minval(ev(homo_1 + 1:n_mo, :, 1)), minval(ev(homo_2 + 1:n_mo, :, 2)))
2892 CASE DEFAULT
2893 cpabort("Error with number of spins.")
2894 END SELECT
2895
2896 band_edges%IDBG = band_edges%CBM - band_edges%VBM
2897
2898 DO ispin = 1, bs_env%n_spin
2899
2900 homo = bs_env%n_occ(ispin)
2901
2902 DO ikp = 1, bs_env%nkp_bs_and_DOS
2903
2904 e_dbg_at_ikp = -maxval(ev(1:homo, ikp, ispin)) + minval(ev(homo + 1:n_mo, ikp, ispin))
2905
2906 IF (e_dbg_at_ikp < band_edges%DBG) band_edges%DBG = e_dbg_at_ikp
2907
2908 END DO
2909
2910 END DO
2911
2912 CALL timestop(handle)
2913
2914 END SUBROUTINE get_vbm_cbm_bandgaps
2915
2916END MODULE post_scf_bandstructure_utils
modulo
static GRID_HOST_DEVICE int modulo(int a, int m)
Equivalent of Fortran's MODULO, which always return a positive number. https://gcc....
Definition grid_common.h:120
idx
static GRID_HOST_DEVICE int idx(const orbital a)
Return coset index of given orbital angular momentum.
Definition grid_common.h:156
cell_types::pbc
Definition cell_types.F:92
cp_cfm_basic_linalg::cp_cfm_scale
Definition cp_cfm_basic_linalg.F:60
cp_cfm_types::cp_cfm_to_cfm
Definition cp_cfm_types.F:55
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:194
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:77
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:85
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:87
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:82
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:38
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind_set
subroutine, public get_atomic_kind_set(atomic_kind_set, atom_of_kind, kind_of, natom_of_kind, maxatom, natom, nshell, fist_potential_present, shell_present, shell_adiabatic, shell_check_distance, damping_present)
Get attributes of an atomic kind set.
Definition atomic_kind_types.F:223
atomic_kind_types::get_atomic_kind
subroutine, public get_atomic_kind(atomic_kind, fist_potential, element_symbol, name, mass, kind_number, natom, atom_list, rcov, rvdw, z, qeff, apol, cpol, mm_radius, shell, shell_active, damping)
Get attributes of an atomic kind.
Definition atomic_kind_types.F:138
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cell_types::get_cell
subroutine, public get_cell(cell, alpha, beta, gamma, deth, orthorhombic, abc, periodic, h, h_inv, symmetry_id, tag)
Get informations about a simulation cell.
Definition cell_types.F:195
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_cfm_basic_linalg
Basic linear algebra operations for complex full matrices.
Definition cp_cfm_basic_linalg.F:16
cp_cfm_cholesky
various cholesky decomposition related routines
Definition cp_cfm_cholesky.F:13
cp_cfm_cholesky::cp_cfm_cholesky_decompose
subroutine, public cp_cfm_cholesky_decompose(matrix, n, info_out)
Used to replace a symmetric positive definite matrix M with its Cholesky decomposition U: M = U^T * U...
Definition cp_cfm_cholesky.F:53
cp_cfm_diag
used for collecting diagonalization schemes available for cp_cfm_type
Definition cp_cfm_diag.F:14
cp_cfm_diag::cp_cfm_geeig
subroutine, public cp_cfm_geeig(amatrix, bmatrix, eigenvectors, eigenvalues, work)
General Eigenvalue Problem AX = BXE Single option version: Cholesky decomposition of B.
Definition cp_cfm_diag.F:192
cp_cfm_diag::cp_cfm_heevd
subroutine, public cp_cfm_heevd(matrix, eigenvectors, eigenvalues)
Perform a diagonalisation of a complex matrix.
Definition cp_cfm_diag.F:60
cp_cfm_diag::cp_cfm_geeig_canon
subroutine, public cp_cfm_geeig_canon(amatrix, bmatrix, eigenvectors, eigenvalues, work, epseig)
General Eigenvalue Problem AX = BXE Use canonical orthogonalization.
Definition cp_cfm_diag.F:257
cp_cfm_types
Represents a complex full matrix distributed on many processors.
Definition cp_cfm_types.F:12
cp_cfm_types::cp_cfm_create
subroutine, public cp_cfm_create(matrix, matrix_struct, name)
Creates a new full matrix with the given structure.
Definition cp_cfm_types.F:121
cp_cfm_types::cp_cfm_release
subroutine, public cp_cfm_release(matrix)
Releases a full matrix.
Definition cp_cfm_types.F:155
cp_cfm_types::cp_fm_to_cfm
subroutine, public cp_fm_to_cfm(msourcer, msourcei, mtarget)
Construct a complex full matrix by taking its real and imaginary parts from two separate real-value f...
Definition cp_cfm_types.F:813
cp_cfm_types::cp_cfm_get_info
subroutine, public cp_cfm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, matrix_struct, para_env)
Returns information about a full matrix.
Definition cp_cfm_types.F:603
cp_cfm_types::cp_cfm_set_all
subroutine, public cp_cfm_set_all(matrix, alpha, beta)
Set all elements of the full matrix to alpha. Besides, set all diagonal matrix elements to beta (if g...
Definition cp_cfm_types.F:175
cp_cfm_types::cp_cfm_to_fm
subroutine, public cp_cfm_to_fm(msource, mtargetr, mtargeti)
Copy real and imaginary parts of a complex full matrix into separate real-value full matrices.
Definition cp_cfm_types.F:761
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_deallocate_matrix
subroutine, public dbcsr_deallocate_matrix(matrix)
...
Definition cp_dbcsr_api.F:235
cp_dbcsr_api::dbcsr_desymmetrize
subroutine, public dbcsr_desymmetrize(matrix_a, matrix_b)
...
Definition cp_dbcsr_api.F:524
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1194
cp_dbcsr_cp2k_link
Routines that link DBCSR and CP2K concepts together.
Definition cp_dbcsr_cp2k_link.F:14
cp_dbcsr_cp2k_link::cp_dbcsr_alloc_block_from_nbl
subroutine, public cp_dbcsr_alloc_block_from_nbl(matrix, sab_orb, desymmetrize)
allocate the blocks of a dbcsr based on the neighbor list
Definition cp_dbcsr_cp2k_link.F:445
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:214
cp_dbcsr_operations::copy_fm_to_dbcsr
subroutine, public copy_fm_to_dbcsr(fm, matrix, keep_sparsity)
Copy a BLACS matrix to a dbcsr matrix.
Definition cp_dbcsr_operations.F:111
cp_files
Utility routines to open and close files. Tracking of preconnections.
Definition cp_files.F:16
cp_files::open_file
subroutine, public open_file(file_name, file_status, file_form, file_action, file_position, file_pad, unit_number, debug, skip_get_unit_number, file_access)
Opens the requested file using a free unit number.
Definition cp_files.F:311
cp_files::close_file
subroutine, public close_file(unit_number, file_status, keep_preconnection)
Close an open file given by its logical unit number. Optionally, keep the file and unit preconnected.
Definition cp_files.F:122
cp_fm_diag
used for collecting some of the diagonalization schemes available for cp_fm_type. cp_fm_power also mo...
Definition cp_fm_diag.F:17
cp_fm_diag::cp_fm_geeig_canon
subroutine, public cp_fm_geeig_canon(amatrix, bmatrix, eigenvectors, eigenvalues, work, epseig)
General Eigenvalue Problem AX = BXE Use canonical diagonalization : U*s**(-1/2)
Definition cp_fm_diag.F:1408
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:351
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_get_diag
subroutine, public cp_fm_get_diag(matrix, diag)
returns the diagonal elements of a fm
Definition cp_fm_types.F:563
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1009
cp_fm_types::cp_fm_set_all
subroutine, public cp_fm_set_all(matrix, alpha, beta)
set all elements of a matrix to the same value, and optionally the diagonal to a different one
Definition cp_fm_types.F:528
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:164
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_logger_get_default_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition cp_log_handling.F:515
cp_parser_methods
Utility routines to read data from files. Kept as close as possible to the old parser because.
Definition cp_parser_methods.F:20
cp_parser_methods::read_float_object
elemental subroutine, public read_float_object(string, object, error_message)
Returns a floating point number read from a string including fraction like z1/z2.
Definition cp_parser_methods.F:1258
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::int_ldos_z
integer, parameter, public int_ldos_z
Definition input_constants.F:1084
input_constants::small_cell_full_kp
integer, parameter, public small_cell_full_kp
Definition input_constants.F:1084
input_constants::gaussian
integer, parameter, public gaussian
Definition input_constants.F:153
input_constants::large_cell_gamma
integer, parameter, public large_cell_gamma
Definition input_constants.F:1084
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
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:704
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1047
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::max_line_length
integer, parameter, public max_line_length
Definition kinds.F:59
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kpoint_methods
Routines needed for kpoint calculation.
Definition kpoint_methods.F:15
kpoint_methods::rskp_transform
subroutine, public rskp_transform(rmatrix, cmatrix, rsmat, ispin, xkp, cell_to_index, sab_nl, is_complex, rs_sign)
Transformation of real space matrices to a kpoint.
Definition kpoint_methods.F:812
kpoint_methods::kpoint_init_cell_index
subroutine, public kpoint_init_cell_index(kpoint, sab_nl, para_env, dft_control)
Generates the mapping of cell indices and linear RS index CELL (0,0,0) is always mapped to index 1.
Definition kpoint_methods.F:679
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
kpoint_types::kpoint_create
subroutine, public kpoint_create(kpoint)
Create a kpoint environment.
Definition kpoint_types.F:206
kpoint_types::get_kpoint_info
subroutine, public get_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, sab_nl, sab_nl_nosym)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:365
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_walltime
real(kind=dp) function, public m_walltime()
returns time from a real-time clock, protected against rolling early/easily
Definition machine.F:150
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::z_one
complex(kind=dp), parameter, public z_one
Definition mathconstants.F:143
mathconstants::gaussi
complex(kind=dp), parameter, public gaussi
Definition mathconstants.F:142
mathconstants::twopi
real(kind=dp), parameter, public twopi
Definition mathconstants.F:112
mathconstants::z_zero
complex(kind=dp), parameter, public z_zero
Definition mathconstants.F:143
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition parallel_gemm_api.F:14
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::evolt
real(kind=dp), parameter, public evolt
Definition physcon.F:183
physcon::angstrom
real(kind=dp), parameter, public angstrom
Definition physcon.F:144
post_scf_bandstructure_types
Definition post_scf_bandstructure_types.F:13
post_scf_bandstructure_utils
Definition post_scf_bandstructure_utils.F:13
post_scf_bandstructure_utils::dos_pdos_ldos
subroutine, public dos_pdos_ldos(qs_env, bs_env)
...
Definition post_scf_bandstructure_utils.F:985
post_scf_bandstructure_utils::rsmat_to_kp
subroutine, public rsmat_to_kp(mat_rs, ispin, xkp, cell_to_index_scf, sab_nl, bs_env, cfm_kp, imag_rs_mat)
...
Definition post_scf_bandstructure_utils.F:659
post_scf_bandstructure_utils::kpoint_init_cell_index_simple
subroutine, public kpoint_init_cell_index_simple(kpoints, qs_env)
...
Definition post_scf_bandstructure_utils.F:2624
post_scf_bandstructure_utils::cfm_ikp_from_fm_gamma
subroutine, public cfm_ikp_from_fm_gamma(cfm_ikp, fm_gamma, ikp, qs_env, kpoints, basis_type)
...
Definition post_scf_bandstructure_utils.F:2345
post_scf_bandstructure_utils::get_all_vbm_cbm_bandgaps
subroutine, public get_all_vbm_cbm_bandgaps(bs_env)
...
Definition post_scf_bandstructure_utils.F:2839
post_scf_bandstructure_utils::soc
subroutine, public soc(qs_env, bs_env)
...
Definition post_scf_bandstructure_utils.F:2656
post_scf_bandstructure_utils::mic_contribution_from_ikp
subroutine, public mic_contribution_from_ikp(bs_env, qs_env, fm_w_mic_freq_j, cfm_w_ikp_freq_j, ikp, kpoints, basis_type, wkp_ext)
...
Definition post_scf_bandstructure_utils.F:2474
post_scf_bandstructure_utils::compute_xkp
subroutine, public compute_xkp(xkp, ikp_start, ikp_end, grid)
...
Definition post_scf_bandstructure_utils.F:2587
post_scf_bandstructure_utils::create_and_init_bs_env
subroutine, public create_and_init_bs_env(qs_env, bs_env, post_scf_bandstructure_section)
...
Definition post_scf_bandstructure_utils.F:129
post_scf_bandstructure_utils::get_vbm_cbm_bandgaps
subroutine, public get_vbm_cbm_bandgaps(band_edges, ev, bs_env)
...
Definition post_scf_bandstructure_utils.F:2863
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_env_types::pw_env_get
subroutine, public pw_env_get(pw_env, pw_pools, cube_info, gridlevel_info, auxbas_pw_pool, auxbas_grid, auxbas_rs_desc, auxbas_rs_grid, rs_descs, rs_grids, xc_pw_pool, vdw_pw_pool, poisson_env, interp_section)
returns the various attributes of the pw env
Definition pw_env_types.F:113
pw_pool_types
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:24
pw_types
Definition pw_types.F:24
qs_collocate_density
Calculate the plane wave density by collocating the primitive Gaussian functions (pgf).
Definition qs_collocate_density.F:38
qs_collocate_density::calculate_rho_elec
subroutine, public calculate_rho_elec(matrix_p, matrix_p_kp, rho, rho_gspace, total_rho, ks_env, soft_valid, compute_tau, compute_grad, basis_type, der_type, idir, task_list_external, pw_env_external)
computes the density corresponding to a given density matrix on the grid
Definition qs_collocate_density.F:1715
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:526
qs_ks_types
Definition qs_ks_types.F:15
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition qs_mo_types.F:397
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
rpa_gw_im_time_util
Utility routines for GW with imaginary time.
Definition rpa_gw_im_time_util.F:13
rpa_gw_im_time_util::compute_weight_re_im
subroutine, public compute_weight_re_im(weight_re, weight_im, num_cells, iatom, jatom, xkp, wkp_w, cell, index_to_cell, hmat, particle_set)
...
Definition rpa_gw_im_time_util.F:801
rpa_gw_im_time_util::get_atom_index_from_basis_function_index
subroutine, public get_atom_index_from_basis_function_index(qs_env, atom_from_basis_index, basis_size, basis_type, first_bf_from_atom)
...
Definition rpa_gw_im_time_util.F:746
scf_control_types
parameters that control an scf iteration
Definition scf_control_types.F:17
soc_pseudopotential_methods
Definition soc_pseudopotential_methods.F:8
soc_pseudopotential_methods::v_soc_xyz_from_pseudopotential
subroutine, public v_soc_xyz_from_pseudopotential(qs_env, mat_v_soc_xyz)
V^SOC_µν^(α),R = ħ/2 < ϕ_µ cell O | sum_ℓ ΔV_ℓ^SO(r,r') L^(α) | ϕ_ν cell R>, α = x,...
Definition soc_pseudopotential_methods.F:70
soc_pseudopotential_methods::remove_soc_outside_energy_window_mo
subroutine, public remove_soc_outside_energy_window_mo(cfm_ks_spinor, e_win, eigenval, e_homo, e_lumo)
...
Definition soc_pseudopotential_methods.F:297
soc_pseudopotential_utils
Definition soc_pseudopotential_utils.F:8
soc_pseudopotential_utils::create_cfm_double
subroutine, public create_cfm_double(cfm_double, fm_orig, cfm_orig)
...
Definition soc_pseudopotential_utils.F:325
soc_pseudopotential_utils::add_dbcsr_submat
subroutine, public add_dbcsr_submat(cfm_mat_target, mat_source, fm_struct_source, nstart_row, nstart_col, factor, add_also_herm_conj)
...
Definition soc_pseudopotential_utils.F:60
soc_pseudopotential_utils::add_cfm_submat
subroutine, public add_cfm_submat(cfm_mat_target, cfm_mat_source, nstart_row, nstart_col, factor)
...
Definition soc_pseudopotential_utils.F:209
soc_pseudopotential_utils::get_cfm_submat
subroutine, public get_cfm_submat(cfm_mat_target, cfm_mat_source, nstart_row, nstart_col)
...
Definition soc_pseudopotential_utils.F:273
soc_pseudopotential_utils::cfm_add_on_diag
subroutine, public cfm_add_on_diag(cfm, alpha)
...
Definition soc_pseudopotential_utils.F:122
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_cfm_types::cp_cfm_type
Represent a complex full matrix.
Definition cp_cfm_types.F:68
cp_control_types::dft_control_type
Definition cp_control_types.F:602
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:113
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:150
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
particle_types::particle_type
Definition particle_types.F:35
post_scf_bandstructure_types::band_edges_type
Definition post_scf_bandstructure_types.F:46
post_scf_bandstructure_types::post_scf_bandstructure_type
Definition post_scf_bandstructure_types.F:58
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
pw_pool_types::pw_pool_type
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:83
pw_types::pw_c1d_gs_type
Definition pw_types.F:127
pw_types::pw_r3d_rs_type
Definition pw_types.F:62
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:220
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:137
qs_mo_types::mo_set_type
Definition qs_mo_types.F:46
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
scf_control_types::scf_control_type
Definition scf_control_types.F:124