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qs_loc_utils.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Some utilities for the construction of
10!> the localization environment
11!> \author MI (05-2005)
12! **************************************************************************************************
13MODULE qs_loc_utils
14
15 USE cell_types, ONLY: cell_type
16 USE cp_array_utils, ONLY: cp_1d_r_p_type
17 USE cp_control_types, ONLY: dft_control_type
18 USE cp_dbcsr_api, ONLY: dbcsr_copy,&
19 dbcsr_p_type,&
20 dbcsr_type
21 USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply
22 USE cp_files, ONLY: close_file,&
23 open_file
24 USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale
25 USE cp_fm_diag, ONLY: choose_eigv_solver
26 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
27 cp_fm_struct_release,&
28 cp_fm_struct_type
29 USE cp_fm_types, ONLY: &
30 cp_fm_create, cp_fm_get_info, cp_fm_get_submatrix, cp_fm_release, cp_fm_set_all, &
31 cp_fm_set_submatrix, cp_fm_to_fm, cp_fm_type, cp_fm_write_unformatted
32 USE cp_log_handling, ONLY: cp_get_default_logger,&
33 cp_logger_get_default_io_unit,&
34 cp_logger_type,&
35 cp_to_string
36 USE cp_output_handling, ONLY: cp_p_file,&
37 cp_print_key_finished_output,&
38 cp_print_key_generate_filename,&
39 cp_print_key_should_output,&
40 cp_print_key_unit_nr
41 USE distribution_1d_types, ONLY: distribution_1d_type
42 USE input_constants, ONLY: &
43 do_loc_crazy, do_loc_direct, do_loc_gapo, do_loc_jacobi, do_loc_l1_norm_sd, do_loc_none, &
44 do_loc_scdm, energy_loc_range, op_loc_berry, op_loc_boys, op_loc_pipek, state_loc_all, &
45 state_loc_list, state_loc_mixed, state_loc_none, state_loc_range
46 USE input_section_types, ONLY: section_vals_get_subs_vals,&
47 section_vals_type,&
48 section_vals_val_get
49 USE kinds, ONLY: default_path_length,&
50 default_string_length,&
51 dp
52 USE mathconstants, ONLY: twopi
53 USE memory_utilities, ONLY: reallocate
54 USE message_passing, ONLY: mp_para_env_type
55 USE parallel_gemm_api, ONLY: parallel_gemm
56 USE particle_types, ONLY: particle_type
57 USE qs_environment_types, ONLY: get_qs_env,&
58 qs_environment_type
59 USE qs_loc_types, ONLY: get_qs_loc_env,&
60 localized_wfn_control_create,&
61 localized_wfn_control_release,&
62 localized_wfn_control_type,&
63 qs_loc_env_type,&
64 set_qs_loc_env
65 USE qs_localization_methods, ONLY: initialize_weights
66 USE qs_mo_methods, ONLY: make_mo_eig
67 USE qs_mo_types, ONLY: get_mo_set,&
68 mo_set_type
69 USE qs_operators_ao, ONLY: build_exp_ikr_matrix
70 USE qs_scf_types, ONLY: ot_method_nr
71 USE scf_control_types, ONLY: scf_control_type
72#include "./base/base_uses.f90"
73
74 IMPLICIT NONE
75
76 PRIVATE
77
78! *** Global parameters ***
79
80 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_loc_utils'
81
82! *** Public ***
83 PUBLIC :: qs_loc_env_init, loc_write_restart, &
84 retain_history, qs_loc_init, compute_berry_operator, &
85 set_loc_centers, set_loc_wfn_lists, qs_loc_control_init
86
87CONTAINS
88
89! **************************************************************************************************
90!> \brief copy old mos to new ones, allocating as necessary
91!> \param mo_loc_history ...
92!> \param mo_loc ...
93! **************************************************************************************************
94 SUBROUTINE retain_history(mo_loc_history, mo_loc)
95
96 TYPE(cp_fm_type), DIMENSION(:), POINTER :: mo_loc_history
97 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: mo_loc
98
99 CHARACTER(len=*), PARAMETER :: routinen = 'retain_history'
100
101 INTEGER :: handle, i, ncol_hist, ncol_loc
102
103 CALL timeset(routinen, handle)
104
105 IF (.NOT. ASSOCIATED(mo_loc_history)) THEN
106 ALLOCATE (mo_loc_history(SIZE(mo_loc)))
107 DO i = 1, SIZE(mo_loc_history)
108 CALL cp_fm_create(mo_loc_history(i), mo_loc(i)%matrix_struct)
109 END DO
110 END IF
111
112 DO i = 1, SIZE(mo_loc_history)
113 CALL cp_fm_get_info(mo_loc_history(i), ncol_global=ncol_hist)
114 CALL cp_fm_get_info(mo_loc(i), ncol_global=ncol_loc)
115 cpassert(ncol_hist == ncol_loc)
116 CALL cp_fm_to_fm(mo_loc(i), mo_loc_history(i))
117 END DO
118
119 CALL timestop(handle)
120
121 END SUBROUTINE retain_history
122
123! **************************************************************************************************
124!> \brief rotate the mo_new, so that the orbitals are as similar
125!> as possible to ones in mo_ref.
126!> \param mo_new ...
127!> \param mo_ref ...
128!> \param matrix_S ...
129! **************************************************************************************************
130 SUBROUTINE rotate_state_to_ref(mo_new, mo_ref, matrix_S)
131
132 TYPE(cp_fm_type), INTENT(IN) :: mo_new, mo_ref
133 TYPE(dbcsr_type), POINTER :: matrix_s
134
135 CHARACTER(len=*), PARAMETER :: routinen = 'rotate_state_to_ref'
136
137 INTEGER :: handle, ncol, ncol_ref, nrow
138 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eigenvalues
139 TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
140 TYPE(cp_fm_type) :: o1, o2, o3, o4, smo
141
142 CALL timeset(routinen, handle)
143
144 CALL cp_fm_get_info(mo_new, nrow_global=nrow, ncol_global=ncol)
145 CALL cp_fm_get_info(mo_ref, ncol_global=ncol_ref)
146 cpassert(ncol == ncol_ref)
147
148 NULLIFY (fm_struct_tmp)
149 CALL cp_fm_create(smo, mo_ref%matrix_struct)
150
151 CALL cp_fm_struct_create(fm_struct_tmp, nrow_global=ncol, &
152 ncol_global=ncol, para_env=mo_new%matrix_struct%para_env, &
153 context=mo_new%matrix_struct%context)
154 CALL cp_fm_create(o1, fm_struct_tmp)
155 CALL cp_fm_create(o2, fm_struct_tmp)
156 CALL cp_fm_create(o3, fm_struct_tmp)
157 CALL cp_fm_create(o4, fm_struct_tmp)
158 CALL cp_fm_struct_release(fm_struct_tmp)
159
160 ! o1 = (mo_new)^T matrix_S mo_ref
161 CALL cp_dbcsr_sm_fm_multiply(matrix_s, mo_ref, smo, ncol)
162 CALL parallel_gemm('T', 'N', ncol, ncol, nrow, 1.0_dp, mo_new, smo, 0.0_dp, o1)
163
164 ! o2 = (o1^T o1)
165 CALL parallel_gemm('T', 'N', ncol, ncol, ncol, 1.0_dp, o1, o1, 0.0_dp, o2)
166
167 ! o2 = (o1^T o1)^-1/2
168 ALLOCATE (eigenvalues(ncol))
169 CALL choose_eigv_solver(o2, o3, eigenvalues)
170 CALL cp_fm_to_fm(o3, o4)
171 eigenvalues(:) = 1.0_dp/sqrt(eigenvalues(:))
172 CALL cp_fm_column_scale(o4, eigenvalues)
173 CALL parallel_gemm('N', 'T', ncol, ncol, ncol, 1.0_dp, o3, o4, 0.0_dp, o2)
174
175 ! o3 = o1 (o1^T o1)^-1/2
176 CALL parallel_gemm('N', 'N', ncol, ncol, ncol, 1.0_dp, o1, o2, 0.0_dp, o3)
177
178 ! mo_new o1 (o1^T o1)^-1/2
179 CALL parallel_gemm('N', 'N', nrow, ncol, ncol, 1.0_dp, mo_new, o3, 0.0_dp, smo)
180 CALL cp_fm_to_fm(smo, mo_new)
181
182 ! XXXXXXX testing
183 ! CALL parallel_gemm('N','T',ncol,ncol,ncol,1.0_dp,o3,o3,0.0_dp,o1)
184 ! WRITE(*,*) o1%local_data
185 ! CALL parallel_gemm('T','N',ncol,ncol,ncol,1.0_dp,o3,o3,0.0_dp,o1)
186 ! WRITE(*,*) o1%local_data
187
188 CALL cp_fm_release(o1)
189 CALL cp_fm_release(o2)
190 CALL cp_fm_release(o3)
191 CALL cp_fm_release(o4)
192 CALL cp_fm_release(smo)
193
194 CALL timestop(handle)
195
196 END SUBROUTINE rotate_state_to_ref
197
198! **************************************************************************************************
199!> \brief allocates the data, and initializes the operators
200!> \param qs_loc_env new environment for the localization calculations
201!> \param localized_wfn_control variables and directives for the localization
202!> \param qs_env the qs_env in which the qs_env lives
203!> \param myspin ...
204!> \param do_localize ...
205!> \param loc_coeff ...
206!> \param mo_loc_history ...
207!> \par History
208!> 04.2005 created [MI]
209!> \author MI
210!> \note
211!> similar to the old one, but not quite
212! **************************************************************************************************
213 SUBROUTINE qs_loc_env_init(qs_loc_env, localized_wfn_control, qs_env, myspin, do_localize, &
214 loc_coeff, mo_loc_history)
215
216 TYPE(qs_loc_env_type), POINTER :: qs_loc_env
217 TYPE(localized_wfn_control_type), POINTER :: localized_wfn_control
218 TYPE(qs_environment_type), POINTER :: qs_env
219 INTEGER, INTENT(IN), OPTIONAL :: myspin
220 LOGICAL, INTENT(IN), OPTIONAL :: do_localize
221 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN), &
222 OPTIONAL :: loc_coeff
223 TYPE(cp_fm_type), DIMENSION(:), OPTIONAL, POINTER :: mo_loc_history
224
225 CHARACTER(len=*), PARAMETER :: routinen = 'qs_loc_env_init'
226
227 INTEGER :: dim_op, handle, i, iatom, imo, imoloc, &
228 ispin, j, l_spin, lb, nao, naosub, &
229 natoms, nmo, nmosub, nspins, s_spin, ub
230 LOGICAL :: loc_coeff_spin_resolved
231 REAL(kind=dp) :: my_occ, occ_imo
232 REAL(kind=dp), DIMENSION(:), POINTER :: occupations
233 REAL(kind=dp), DIMENSION(:, :), POINTER :: vecbuffer
234 TYPE(cell_type), POINTER :: cell
235 TYPE(cp_fm_struct_type), POINTER :: tmp_fm_struct
236 TYPE(cp_fm_type), DIMENSION(:), POINTER :: moloc_coeff
237 TYPE(cp_fm_type), POINTER :: mat_ptr, mo_coeff
238 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
239 TYPE(distribution_1d_type), POINTER :: local_molecules
240 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
241 TYPE(mp_para_env_type), POINTER :: para_env
242 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
243
244 CALL timeset(routinen, handle)
245
246 NULLIFY (mos, matrix_s, moloc_coeff, particle_set, para_env, cell, &
247 local_molecules, occupations, mat_ptr)
248 IF (PRESENT(do_localize)) qs_loc_env%do_localize = do_localize
249 IF (qs_loc_env%do_localize) THEN
250 CALL get_qs_env(qs_env=qs_env, matrix_s=matrix_s, cell=cell, &
251 local_molecules=local_molecules, particle_set=particle_set, &
252 para_env=para_env, mos=mos)
253 nspins = SIZE(mos, 1)
254 loc_coeff_spin_resolved = .false.
255 IF (PRESENT(loc_coeff)) THEN
256 loc_coeff_spin_resolved = nspins*2 == SIZE(loc_coeff)
257 END IF
258 s_spin = 1
259 l_spin = nspins
260 IF (PRESENT(myspin)) THEN
261 s_spin = myspin
262 l_spin = myspin
263 END IF
264 IF (loc_coeff_spin_resolved) THEN
265 ALLOCATE (moloc_coeff(s_spin:s_spin + 2*(l_spin - s_spin) + 1))
266 ELSE
267 ALLOCATE (moloc_coeff(s_spin:l_spin))
268 END IF
269 DO ispin = s_spin, l_spin
270 NULLIFY (tmp_fm_struct, mo_coeff)
271 CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff, nao=nao, nmo=nmo)
272 nmosub = localized_wfn_control%nloc_states(ispin)
273 CALL cp_fm_struct_create(tmp_fm_struct, nrow_global=nao, &
274 ncol_global=nmosub, para_env=para_env, context=mo_coeff%matrix_struct%context)
275 IF (loc_coeff_spin_resolved) THEN
276 CALL cp_fm_create(moloc_coeff(2*ispin - 1), tmp_fm_struct)
277 CALL cp_fm_create(moloc_coeff(2*ispin), tmp_fm_struct)
278 ELSE
279 CALL cp_fm_create(moloc_coeff(ispin), tmp_fm_struct)
280 END IF
281
282 CALL cp_fm_get_info(moloc_coeff(ispin), nrow_global=naosub, &
283 ncol_global=nmosub)
284 cpassert(nao == naosub)
285 IF ((localized_wfn_control%do_homo) .OR. &
286 (localized_wfn_control%set_of_states == state_loc_mixed)) THEN
287 cpassert(nmo >= nmosub)
288 ELSE
289 cpassert(nao - nmo >= nmosub)
290 END IF
291 CALL cp_fm_set_all(moloc_coeff(ispin), 0.0_dp)
292 CALL cp_fm_struct_release(tmp_fm_struct)
293 END DO ! ispin
294 ! Copy the submatrix
295
296 IF (PRESENT(loc_coeff)) ALLOCATE (mat_ptr)
297
298 DO ispin = s_spin, l_spin
299 CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff, &
300 occupation_numbers=occupations, nao=nao, nmo=nmo)
301 lb = localized_wfn_control%lu_bound_states(1, ispin)
302 ub = localized_wfn_control%lu_bound_states(2, ispin)
303
304 IF (PRESENT(loc_coeff)) THEN
305 mat_ptr = loc_coeff(ispin)
306 ELSE
307 mat_ptr => mo_coeff
308 END IF
309 IF ((localized_wfn_control%set_of_states == state_loc_list) .OR. &
310 (localized_wfn_control%set_of_states == state_loc_mixed)) THEN
311 ALLOCATE (vecbuffer(1, nao))
312 IF (localized_wfn_control%do_homo) THEN
313 my_occ = occupations(localized_wfn_control%loc_states(1, ispin))
314 END IF
315 nmosub = SIZE(localized_wfn_control%loc_states, 1)
316 cpassert(nmosub > 0)
317 imoloc = 0
318 DO i = lb, ub
319 ! Get the index in the subset
320 imoloc = imoloc + 1
321 ! Get the index in the full set
322 imo = localized_wfn_control%loc_states(i, ispin)
323 IF (localized_wfn_control%do_homo) THEN
324 occ_imo = occupations(imo)
325 IF (abs(occ_imo - my_occ) > localized_wfn_control%eps_occ) THEN
326 IF (localized_wfn_control%localization_method /= do_loc_none) THEN
327 CALL cp_abort(__location__, &
328 "States with different occupations "// &
329 "cannot be rotated together")
330 END IF
331 END IF
332 END IF
333 ! Take the imo vector from the full set and copy in the imoloc vector of the subset
334 CALL cp_fm_get_submatrix(mat_ptr, vecbuffer, 1, imo, &
335 nao, 1, transpose=.true.)
336 CALL cp_fm_set_submatrix(moloc_coeff(ispin), vecbuffer, 1, imoloc, &
337 nao, 1, transpose=.true.)
338 END DO
339 DEALLOCATE (vecbuffer)
340 ELSE
341 my_occ = occupations(lb)
342 occ_imo = occupations(ub)
343 IF (abs(occ_imo - my_occ) > localized_wfn_control%eps_occ) THEN
344 IF (localized_wfn_control%localization_method /= do_loc_none) THEN
345 CALL cp_abort(__location__, &
346 "States with different occupations "// &
347 "cannot be rotated together")
348 END IF
349 END IF
350 nmosub = localized_wfn_control%nloc_states(ispin)
351
352 IF (loc_coeff_spin_resolved) THEN
353 CALL cp_fm_to_fm(loc_coeff(2*ispin - 1), moloc_coeff(2*ispin - 1))
354 CALL cp_fm_to_fm(loc_coeff(2*ispin), moloc_coeff(2*ispin))
355 ELSE
356 CALL cp_fm_to_fm(mat_ptr, moloc_coeff(ispin), nmosub, lb, 1)
357 END IF
358 END IF
359
360 ! we have the mo's to be localized now, see if we can rotate them according to the history
361 ! only do that if we have a history of course. The history is filled
362 IF (PRESENT(mo_loc_history)) THEN
363 IF (localized_wfn_control%use_history .AND. ASSOCIATED(mo_loc_history)) THEN
364 CALL rotate_state_to_ref(moloc_coeff(ispin), &
365 mo_loc_history(ispin), matrix_s(1)%matrix)
366 END IF
367 END IF
368
369 END DO
370
371 IF (PRESENT(loc_coeff)) DEALLOCATE (mat_ptr)
372
373 CALL set_qs_loc_env(qs_loc_env=qs_loc_env, cell=cell, local_molecules=local_molecules, &
374 moloc_coeff=moloc_coeff, particle_set=particle_set, para_env=para_env, &
375 localized_wfn_control=localized_wfn_control)
376
377 ! Prepare the operators
378 NULLIFY (tmp_fm_struct, mo_coeff)
379 nmosub = maxval(localized_wfn_control%nloc_states)
380 CALL get_mo_set(mos(1), mo_coeff=mo_coeff)
381 CALL cp_fm_struct_create(tmp_fm_struct, nrow_global=nmosub, &
382 ncol_global=nmosub, para_env=para_env, context=mo_coeff%matrix_struct%context)
383
384 IF (localized_wfn_control%operator_type == op_loc_berry) THEN
385 IF (qs_loc_env%cell%orthorhombic) THEN
386 dim_op = 3
387 ELSE
388 dim_op = 6
389 END IF
390 CALL set_qs_loc_env(qs_loc_env=qs_loc_env, dim_op=dim_op)
391 ALLOCATE (qs_loc_env%op_sm_set(2, dim_op))
392 DO i = 1, dim_op
393 DO j = 1, SIZE(qs_loc_env%op_sm_set, 1)
394 NULLIFY (qs_loc_env%op_sm_set(j, i)%matrix)
395 ALLOCATE (qs_loc_env%op_sm_set(j, i)%matrix)
396 CALL dbcsr_copy(qs_loc_env%op_sm_set(j, i)%matrix, matrix_s(1)%matrix, &
397 name="qs_loc_env%op_sm_"//trim(adjustl(cp_to_string(j)))//"-"//trim(adjustl(cp_to_string(i))))
398 END DO
399 END DO
400
401 ELSE IF (localized_wfn_control%operator_type == op_loc_pipek) THEN
402 natoms = SIZE(qs_loc_env%particle_set, 1)
403 ALLOCATE (qs_loc_env%op_fm_set(natoms, 1))
404 CALL set_qs_loc_env(qs_loc_env=qs_loc_env, dim_op=natoms)
405 DO ispin = 1, SIZE(qs_loc_env%op_fm_set, 2)
406 CALL get_mo_set(mos(ispin), nmo=nmo)
407 DO iatom = 1, natoms
408 CALL cp_fm_create(qs_loc_env%op_fm_set(iatom, ispin), tmp_fm_struct)
409
410 CALL cp_fm_get_info(qs_loc_env%op_fm_set(iatom, ispin), nrow_global=nmosub)
411 cpassert(nmo >= nmosub)
412 CALL cp_fm_set_all(qs_loc_env%op_fm_set(iatom, ispin), 0.0_dp)
413 END DO ! iatom
414 END DO ! ispin
415 ELSE
416 cpabort("Type of operator not implemented")
417 END IF
418 CALL cp_fm_struct_release(tmp_fm_struct)
419
420 IF (localized_wfn_control%operator_type == op_loc_berry) THEN
421
422 CALL initialize_weights(qs_loc_env%cell, qs_loc_env%weights)
423
424 CALL get_berry_operator(qs_loc_env, qs_env)
425
426 ELSE IF (localized_wfn_control%operator_type == op_loc_pipek) THEN
427
428 !! here we don't have to do anything
429 !! CALL get_pipek_mezey_operator ( qs_loc_env, qs_env )
430
431 END IF
432
433 qs_loc_env%molecular_states = .false.
434 qs_loc_env%wannier_states = .false.
435 END IF
436 CALL timestop(handle)
437
438 END SUBROUTINE qs_loc_env_init
439
440! **************************************************************************************************
441!> \brief A wrapper to compute the Berry operator for periodic systems
442!> \param qs_loc_env new environment for the localization calculations
443!> \param qs_env the qs_env in which the qs_env lives
444!> \par History
445!> 04.2005 created [MI]
446!> 04.2018 modified [RZK, ZL]
447!> \author MI
448! **************************************************************************************************
449 SUBROUTINE get_berry_operator(qs_loc_env, qs_env)
450 TYPE(qs_loc_env_type), POINTER :: qs_loc_env
451 TYPE(qs_environment_type), POINTER :: qs_env
452
453 CHARACTER(len=*), PARAMETER :: routinen = 'get_berry_operator'
454
455 INTEGER :: dim_op, handle
456 TYPE(cell_type), POINTER :: cell
457 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: op_sm_set
458
459 CALL timeset(routinen, handle)
460
461 NULLIFY (cell, op_sm_set)
462 CALL get_qs_loc_env(qs_loc_env=qs_loc_env, op_sm_set=op_sm_set, &
463 cell=cell, dim_op=dim_op)
464 CALL compute_berry_operator(qs_env, cell, op_sm_set, dim_op)
465
466 CALL timestop(handle)
467 END SUBROUTINE get_berry_operator
468
469! **************************************************************************************************
470!> \brief Computes the reciprocal-space operators used by Berry localization.
471!> The operators contain the contracted AO matrix elements of
472!> cos(k*r) and sin(k*r) for reciprocal vectors selected from the cell.
473!> This routine preserves the historical localization interface and
474!> delegates the AO assembly to qs_operators_ao::build_exp_ikr_matrix.
475!> \param qs_env the qs_env in which the qs_env lives
476!> \param cell cell used to generate the reciprocal vectors and fold positions
477!> \param op_sm_set cosine and sine operator storage
478!> \param dim_op number of reciprocal vectors, either 3 or 6
479!> \par History
480!> 04.2005 created [MI]
481!> 04.2018 wrapped old code [RZK, ZL]
482!> \author MI
483!> \note The supplied cell is also used for coordinate folding and its
484!> periodicity is temporarily set to three dimensions during assembly.
485! **************************************************************************************************
486 SUBROUTINE compute_berry_operator(qs_env, cell, op_sm_set, dim_op)
487 TYPE(qs_environment_type), POINTER :: qs_env
488 TYPE(cell_type), POINTER :: cell
489 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: op_sm_set
490 INTEGER :: dim_op
491
492 CHARACTER(len=*), PARAMETER :: routinen = 'compute_berry_operator'
493
494 INTEGER :: handle
495 REAL(kind=dp), DIMENSION(3, 6) :: vector_k
496
497 CALL timeset(routinen, handle)
498 cpassert(dim_op == 3 .OR. dim_op == 6)
499 cpassert(ASSOCIATED(cell))
500 vector_k = 0.0_dp
501 vector_k(:, 1) = twopi*cell%h_inv(1, :)
502 vector_k(:, 2) = twopi*cell%h_inv(2, :)
503 vector_k(:, 3) = twopi*cell%h_inv(3, :)
504 vector_k(:, 4) = twopi*(cell%h_inv(1, :) + cell%h_inv(2, :))
505 vector_k(:, 5) = twopi*(cell%h_inv(1, :) + cell%h_inv(3, :))
506 vector_k(:, 6) = twopi*(cell%h_inv(2, :) + cell%h_inv(3, :))
507
508 CALL build_exp_ikr_matrix(qs_env, op_sm_set, vector_k(:, 1:dim_op), &
509 force_periodic=.true., cell_external=cell)
510
511 CALL timestop(handle)
512
513 END SUBROUTINE compute_berry_operator
514
515! **************************************************************************************************
516!> \brief ...
517!> \param qs_loc_env ...
518!> \param section ...
519!> \param mo_array ...
520!> \param coeff_localized ...
521!> \param do_homo ...
522!> \param evals ...
523!> \param do_mixed ...
524! **************************************************************************************************
525 SUBROUTINE loc_write_restart(qs_loc_env, section, mo_array, coeff_localized, &
526 do_homo, evals, do_mixed)
527 TYPE(qs_loc_env_type), POINTER :: qs_loc_env
528 TYPE(section_vals_type), POINTER :: section
529 TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array
530 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: coeff_localized
531 LOGICAL, INTENT(IN) :: do_homo
532 TYPE(cp_1d_r_p_type), DIMENSION(:), OPTIONAL, &
533 POINTER :: evals
534 LOGICAL, INTENT(IN), OPTIONAL :: do_mixed
535
536 CHARACTER(LEN=*), PARAMETER :: routinen = 'loc_write_restart'
537
538 CHARACTER(LEN=default_path_length) :: filename
539 CHARACTER(LEN=default_string_length) :: my_middle
540 INTEGER :: handle, ispin, max_block, nao, nloc, &
541 nmo, output_unit, rst_unit
542 LOGICAL :: my_do_mixed
543 TYPE(cp_logger_type), POINTER :: logger
544 TYPE(section_vals_type), POINTER :: print_key
545
546 CALL timeset(routinen, handle)
547 NULLIFY (logger)
548 logger => cp_get_default_logger()
549 output_unit = cp_logger_get_default_io_unit(logger)
550
551 IF (qs_loc_env%do_localize) THEN
552
553 print_key => section_vals_get_subs_vals(section, "LOC_RESTART")
554 IF (btest(cp_print_key_should_output(logger%iter_info, &
555 section, "LOC_RESTART"), &
556 cp_p_file)) THEN
557
558 ! Open file
559 rst_unit = -1
560
561 my_do_mixed = .false.
562 IF (PRESENT(do_mixed)) my_do_mixed = do_mixed
563 IF (do_homo) THEN
564 my_middle = "LOC_HOMO"
565 ELSE IF (my_do_mixed) THEN
566 my_middle = "LOC_MIXED"
567 ELSE
568 my_middle = "LOC_LUMO"
569 END IF
570
571 rst_unit = cp_print_key_unit_nr(logger, section, "LOC_RESTART", &
572 extension=".wfn", file_status="REPLACE", file_action="WRITE", &
573 file_form="UNFORMATTED", middle_name=trim(my_middle))
574
575 IF (rst_unit > 0) filename = cp_print_key_generate_filename(logger, print_key, &
576 middle_name=trim(my_middle), extension=".wfn", &
577 my_local=.false.)
578
579 IF (output_unit > 0) THEN
580 WRITE (unit=output_unit, fmt="(/,T2,A, A/)") &
581 "LOCALIZATION| Write restart file for the localized MOS : ", &
582 trim(filename)
583 END IF
584
585 IF (rst_unit > 0) THEN
586 WRITE (rst_unit) qs_loc_env%localized_wfn_control%set_of_states
587 WRITE (rst_unit) qs_loc_env%localized_wfn_control%lu_bound_states
588 WRITE (rst_unit) qs_loc_env%localized_wfn_control%nloc_states
589 END IF
590
591 DO ispin = 1, SIZE(coeff_localized)
592 associate(mo_coeff => coeff_localized(ispin))
593 CALL cp_fm_get_info(mo_coeff, nrow_global=nao, ncol_global=nmo, ncol_block=max_block)
594 nloc = qs_loc_env%localized_wfn_control%nloc_states(ispin)
595 IF (rst_unit > 0) THEN
596 WRITE (rst_unit) qs_loc_env%localized_wfn_control%loc_states(1:nloc, ispin)
597 IF (do_homo .OR. my_do_mixed) THEN
598 WRITE (rst_unit) nmo, &
599 mo_array(ispin)%homo, &
600 mo_array(ispin)%lfomo, &
601 mo_array(ispin)%nelectron
602 WRITE (rst_unit) mo_array(ispin)%eigenvalues(1:nmo), &
603 mo_array(ispin)%occupation_numbers(1:nmo)
604 ELSE
605 WRITE (rst_unit) nmo
606 WRITE (rst_unit) evals(ispin)%array(1:nmo)
607 END IF
608 END IF
609
610 CALL cp_fm_write_unformatted(mo_coeff, rst_unit)
611 END associate
612
613 END DO
614
615 CALL cp_print_key_finished_output(rst_unit, logger, section, &
616 "LOC_RESTART")
617 END IF
618
619 END IF
620
621 CALL timestop(handle)
622
623 END SUBROUTINE loc_write_restart
624
625! **************************************************************************************************
626!> \brief ...
627!> \param qs_loc_env ...
628!> \param mos ...
629!> \param mos_localized ...
630!> \param section ...
631!> \param section2 ...
632!> \param para_env ...
633!> \param do_homo ...
634!> \param restart_found ...
635!> \param evals ...
636!> \param do_mixed ...
637! **************************************************************************************************
638 SUBROUTINE loc_read_restart(qs_loc_env, mos, mos_localized, section, section2, para_env, &
639 do_homo, restart_found, evals, do_mixed)
640
641 TYPE(qs_loc_env_type), POINTER :: qs_loc_env
642 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
643 TYPE(cp_fm_type), DIMENSION(:), INTENT(INOUT) :: mos_localized
644 TYPE(section_vals_type), POINTER :: section, section2
645 TYPE(mp_para_env_type), POINTER :: para_env
646 LOGICAL, INTENT(IN) :: do_homo
647 LOGICAL, INTENT(INOUT) :: restart_found
648 TYPE(cp_1d_r_p_type), DIMENSION(:), OPTIONAL, &
649 POINTER :: evals
650 LOGICAL, INTENT(IN), OPTIONAL :: do_mixed
651
652 CHARACTER(len=*), PARAMETER :: routinen = 'loc_read_restart'
653
654 CHARACTER(LEN=25) :: fname_key
655 CHARACTER(LEN=default_path_length) :: filename
656 CHARACTER(LEN=default_string_length) :: my_middle
657 INTEGER :: handle, homo_read, i, ispin, lfomo_read, max_nloc, n_rep_val, nao, &
658 nelectron_read, nloc, nmo, nmo_read, nspin, output_unit, rst_unit
659 LOGICAL :: file_exists, my_do_mixed
660 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eig_read, occ_read
661 REAL(kind=dp), DIMENSION(:, :), POINTER :: vecbuffer
662 TYPE(cp_logger_type), POINTER :: logger
663 TYPE(section_vals_type), POINTER :: print_key
664
665 CALL timeset(routinen, handle)
666
667 logger => cp_get_default_logger()
668
669 nspin = SIZE(mos_localized)
670 nao = mos(1)%nao
671 rst_unit = -1
672
673 output_unit = cp_print_key_unit_nr(logger, section2, &
674 "PROGRAM_RUN_INFO", extension=".Log")
675
676 my_do_mixed = .false.
677 IF (PRESENT(do_mixed)) my_do_mixed = do_mixed
678 IF (do_homo) THEN
679 fname_key = "LOCHOMO_RESTART_FILE_NAME"
680 ELSE IF (my_do_mixed) THEN
681 fname_key = "LOCMIXD_RESTART_FILE_NAME"
682 ELSE
683 fname_key = "LOCLUMO_RESTART_FILE_NAME"
684 IF (.NOT. PRESENT(evals)) THEN
685 cpabort("Missing argument to localize unoccupied states.")
686 END IF
687 END IF
688
689 file_exists = .false.
690 CALL section_vals_val_get(section, fname_key, n_rep_val=n_rep_val)
691 IF (n_rep_val > 0) THEN
692 CALL section_vals_val_get(section, fname_key, c_val=filename)
693 ELSE
694
695 print_key => section_vals_get_subs_vals(section2, "LOC_RESTART")
696 IF (do_homo) THEN
697 my_middle = "LOC_HOMO"
698 ELSE IF (my_do_mixed) THEN
699 my_middle = "LOC_MIXED"
700 ELSE
701 my_middle = "LOC_LUMO"
702 END IF
703 filename = cp_print_key_generate_filename(logger, print_key, &
704 middle_name=trim(my_middle), extension=".wfn", &
705 my_local=.false.)
706 END IF
707
708 IF (para_env%is_source()) INQUIRE (file=filename, exist=file_exists)
709
710 IF (file_exists) THEN
711 IF (para_env%is_source()) THEN
712 CALL open_file(file_name=filename, &
713 file_action="READ", &
714 file_form="UNFORMATTED", &
715 file_status="OLD", &
716 unit_number=rst_unit)
717
718 READ (rst_unit) qs_loc_env%localized_wfn_control%set_of_states
719 READ (rst_unit) qs_loc_env%localized_wfn_control%lu_bound_states
720 READ (rst_unit) qs_loc_env%localized_wfn_control%nloc_states
721 END IF
722 ELSE
723 IF (output_unit > 0) THEN
724 WRITE (output_unit, "(/,T10,A)") &
725 "Restart file not available filename=<"//trim(filename)//'>'
726 END IF
727 END IF
728 CALL para_env%bcast(file_exists)
729
730 IF (file_exists) THEN
731 restart_found = .true.
732
733 CALL para_env%bcast(qs_loc_env%localized_wfn_control%set_of_states)
734 CALL para_env%bcast(qs_loc_env%localized_wfn_control%lu_bound_states)
735 CALL para_env%bcast(qs_loc_env%localized_wfn_control%nloc_states)
736
737 max_nloc = maxval(qs_loc_env%localized_wfn_control%nloc_states(:))
738
739 ALLOCATE (vecbuffer(1, nao))
740 IF (ASSOCIATED(qs_loc_env%localized_wfn_control%loc_states)) THEN
741 DEALLOCATE (qs_loc_env%localized_wfn_control%loc_states)
742 END IF
743 ALLOCATE (qs_loc_env%localized_wfn_control%loc_states(max_nloc, 2))
744 qs_loc_env%localized_wfn_control%loc_states = 0
745
746 DO ispin = 1, nspin
747 IF (do_homo .OR. do_mixed) THEN
748 nmo = mos(ispin)%nmo
749 ELSE
750 nmo = SIZE(evals(ispin)%array, 1)
751 END IF
752 IF (para_env%is_source() .AND. (nmo > 0)) THEN
753 nloc = qs_loc_env%localized_wfn_control%nloc_states(ispin)
754 READ (rst_unit) qs_loc_env%localized_wfn_control%loc_states(1:nloc, ispin)
755 IF (do_homo .OR. do_mixed) THEN
756 READ (rst_unit) nmo_read, homo_read, lfomo_read, nelectron_read
757 ALLOCATE (eig_read(nmo_read), occ_read(nmo_read))
758 eig_read = 0.0_dp
759 occ_read = 0.0_dp
760 READ (rst_unit) eig_read(1:nmo_read), occ_read(1:nmo_read)
761 ELSE
762 READ (rst_unit) nmo_read
763 ALLOCATE (eig_read(nmo_read))
764 eig_read = 0.0_dp
765 READ (rst_unit) eig_read(1:nmo_read)
766 END IF
767 IF (nmo_read < nmo) THEN
768 CALL cp_warn(__location__, &
769 "The number of MOs on the restart unit is smaller than the number of "// &
770 "the allocated MOs. ")
771 END IF
772 IF (nmo_read > nmo) THEN
773 CALL cp_warn(__location__, &
774 "The number of MOs on the restart unit is greater than the number of "// &
775 "the allocated MOs. The read MO set will be truncated!")
776 END IF
777
778 nmo = min(nmo, nmo_read)
779 IF (do_homo .OR. do_mixed) THEN
780 mos(ispin)%eigenvalues(1:nmo) = eig_read(1:nmo)
781 mos(ispin)%occupation_numbers(1:nmo) = occ_read(1:nmo)
782 DEALLOCATE (eig_read, occ_read)
783 ELSE
784 evals(ispin)%array(1:nmo) = eig_read(1:nmo)
785 DEALLOCATE (eig_read)
786 END IF
787
788 END IF
789 IF (do_homo .OR. do_mixed) THEN
790 CALL para_env%bcast(mos(ispin)%eigenvalues)
791 CALL para_env%bcast(mos(ispin)%occupation_numbers)
792 ELSE
793 CALL para_env%bcast(evals(ispin)%array)
794 END IF
795
796 DO i = 1, nmo
797 IF (para_env%is_source()) THEN
798 READ (rst_unit) vecbuffer
799 ELSE
800 vecbuffer(1, :) = 0.0_dp
801 END IF
802 CALL para_env%bcast(vecbuffer)
803 CALL cp_fm_set_submatrix(mos_localized(ispin), &
804 vecbuffer, 1, i, nao, 1, transpose=.true.)
805 END DO
806 END DO
807
808 CALL para_env%bcast(qs_loc_env%localized_wfn_control%loc_states)
809
810 DEALLOCATE (vecbuffer)
811
812 END IF
813
814 ! Close restart file
815 IF (para_env%is_source()) THEN
816 IF (file_exists) CALL close_file(unit_number=rst_unit)
817 END IF
818
819 CALL timestop(handle)
820
821 END SUBROUTINE loc_read_restart
822
823! **************************************************************************************************
824!> \brief initializes everything needed for localization of the HOMOs
825!> \param qs_loc_env ...
826!> \param loc_section ...
827!> \param do_homo ...
828!> \param do_mixed ...
829!> \param do_xas ...
830!> \param nloc_xas ...
831!> \param spin_xas ...
832!> \par History
833!> 2009 created
834! **************************************************************************************************
835 SUBROUTINE qs_loc_control_init(qs_loc_env, loc_section, do_homo, do_mixed, &
836 do_xas, nloc_xas, spin_xas)
837
838 TYPE(qs_loc_env_type), POINTER :: qs_loc_env
839 TYPE(section_vals_type), POINTER :: loc_section
840 LOGICAL, INTENT(IN) :: do_homo
841 LOGICAL, INTENT(IN), OPTIONAL :: do_mixed, do_xas
842 INTEGER, INTENT(IN), OPTIONAL :: nloc_xas, spin_xas
843
844 LOGICAL :: my_do_mixed
845 TYPE(localized_wfn_control_type), POINTER :: localized_wfn_control
846
847 NULLIFY (localized_wfn_control)
848
849 IF (PRESENT(do_mixed)) THEN
850 my_do_mixed = do_mixed
851 ELSE
852 my_do_mixed = .false.
853 END IF
854 CALL localized_wfn_control_create(localized_wfn_control)
855 CALL set_qs_loc_env(qs_loc_env, localized_wfn_control=localized_wfn_control)
856 CALL localized_wfn_control_release(localized_wfn_control)
857 CALL get_qs_loc_env(qs_loc_env, localized_wfn_control=localized_wfn_control)
858 localized_wfn_control%do_homo = do_homo
859 localized_wfn_control%do_mixed = my_do_mixed
860 CALL read_loc_section(localized_wfn_control, loc_section, qs_loc_env%do_localize, &
861 my_do_mixed, do_xas, nloc_xas, spin_xas)
862
863 END SUBROUTINE qs_loc_control_init
864
865! **************************************************************************************************
866!> \brief initializes everything needed for localization of the molecular orbitals
867!> \param qs_env ...
868!> \param qs_loc_env ...
869!> \param localize_section ...
870!> \param mos_localized ...
871!> \param do_homo ...
872!> \param do_mo_cubes ...
873!> \param mo_loc_history ...
874!> \param evals ...
875!> \param tot_zeff_corr ...
876!> \param do_mixed ...
877! **************************************************************************************************
878 SUBROUTINE qs_loc_init(qs_env, qs_loc_env, localize_section, mos_localized, &
879 do_homo, do_mo_cubes, mo_loc_history, evals, &
880 tot_zeff_corr, do_mixed)
881
882 TYPE(qs_environment_type), POINTER :: qs_env
883 TYPE(qs_loc_env_type), POINTER :: qs_loc_env
884 TYPE(section_vals_type), POINTER :: localize_section
885 TYPE(cp_fm_type), DIMENSION(:), INTENT(INOUT) :: mos_localized
886 LOGICAL, OPTIONAL :: do_homo, do_mo_cubes
887 TYPE(cp_fm_type), DIMENSION(:), OPTIONAL, POINTER :: mo_loc_history
888 TYPE(cp_1d_r_p_type), DIMENSION(:), OPTIONAL, &
889 POINTER :: evals
890 REAL(kind=dp), INTENT(IN), OPTIONAL :: tot_zeff_corr
891 LOGICAL, OPTIONAL :: do_mixed
892
893 CHARACTER(len=*), PARAMETER :: routinen = 'qs_loc_init'
894
895 INTEGER :: handle, homo, i, ilast_intocc, ilow, ispin, iup, n_mo(2), n_mos(2), nao, &
896 nelectron, nextra, nmoloc(2), nocc, npocc, nspin, output_unit
897 LOGICAL :: my_do_homo, my_do_mixed, my_do_mo_cubes, &
898 restart_found
899 REAL(kind=dp) :: maxocc, my_tot_zeff_corr
900 REAL(kind=dp), DIMENSION(:), POINTER :: mo_eigenvalues, occupation
901 TYPE(cp_fm_type), POINTER :: mo_coeff
902 TYPE(cp_logger_type), POINTER :: logger
903 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_rmpv, mo_derivs
904 TYPE(dft_control_type), POINTER :: dft_control
905 TYPE(localized_wfn_control_type), POINTER :: localized_wfn_control
906 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
907 TYPE(mp_para_env_type), POINTER :: para_env
908 TYPE(scf_control_type), POINTER :: scf_control
909 TYPE(section_vals_type), POINTER :: loc_print_section
910
911 CALL timeset(routinen, handle)
912
913 NULLIFY (mos, mo_coeff, mo_eigenvalues, occupation, ks_rmpv, mo_derivs, scf_control, para_env)
914 CALL get_qs_env(qs_env, &
915 mos=mos, &
916 matrix_ks=ks_rmpv, &
917 mo_derivs=mo_derivs, &
918 scf_control=scf_control, &
919 dft_control=dft_control, &
920 para_env=para_env)
921
922 loc_print_section => section_vals_get_subs_vals(localize_section, "PRINT")
923
924 logger => cp_get_default_logger()
925 output_unit = cp_logger_get_default_io_unit(logger)
926
927 nspin = SIZE(mos)
928 IF (PRESENT(do_homo)) THEN
929 my_do_homo = do_homo
930 ELSE
931 my_do_homo = .true.
932 END IF
933 IF (PRESENT(do_mo_cubes)) THEN
934 my_do_mo_cubes = do_mo_cubes
935 ELSE
936 my_do_mo_cubes = .false.
937 END IF
938 IF (PRESENT(do_mixed)) THEN
939 my_do_mixed = do_mixed
940 ELSE
941 my_do_mixed = .false.
942 END IF
943 IF (PRESENT(tot_zeff_corr)) THEN
944 my_tot_zeff_corr = tot_zeff_corr
945 ELSE
946 my_tot_zeff_corr = 0.0_dp
947 END IF
948 restart_found = .false.
949
950 IF (qs_loc_env%do_localize) THEN
951 ! Some setup for MOs to be localized
952 CALL get_qs_loc_env(qs_loc_env, localized_wfn_control=localized_wfn_control)
953 IF (localized_wfn_control%loc_restart) THEN
954 IF (localized_wfn_control%nextra > 0) THEN
955 ! currently only the occupied guess is read
956 my_do_homo = .false.
957 END IF
958 CALL loc_read_restart(qs_loc_env, mos, mos_localized, localize_section, &
959 loc_print_section, para_env, my_do_homo, restart_found, evals=evals, &
960 do_mixed=my_do_mixed)
961 IF (output_unit > 0) WRITE (output_unit, "(/,T2,A,A)") "LOCALIZATION| ", &
962 " The orbitals to be localized are read from localization restart file."
963 nmoloc = localized_wfn_control%nloc_states
964 localized_wfn_control%nguess = nmoloc
965 IF (localized_wfn_control%nextra > 0) THEN
966 ! reset different variables in localized_wfn_control:
967 ! lu_bound_states, nloc_states, loc_states
968 localized_wfn_control%loc_restart = restart_found
969 localized_wfn_control%set_of_states = state_loc_mixed
970 DO ispin = 1, nspin
971 CALL get_mo_set(mos(ispin), homo=homo, occupation_numbers=occupation, &
972 maxocc=maxocc)
973 nextra = localized_wfn_control%nextra
974 nocc = homo
975 DO i = nocc, 1, -1
976 IF (maxocc - occupation(i) < localized_wfn_control%eps_occ) THEN
977 ilast_intocc = i
978 EXIT
979 END IF
980 END DO
981 nocc = ilast_intocc
982 npocc = homo - nocc
983 nmoloc(ispin) = nocc + nextra
984 localized_wfn_control%lu_bound_states(1, ispin) = 1
985 localized_wfn_control%lu_bound_states(2, ispin) = nmoloc(ispin)
986 localized_wfn_control%nloc_states(ispin) = nmoloc(ispin)
987 END DO
988 my_do_homo = .false.
989 END IF
990 END IF
991 IF (.NOT. restart_found) THEN
992 nmoloc = 0
993 DO ispin = 1, nspin
994 CALL get_mo_set(mos(ispin), nmo=n_mo(ispin), nelectron=nelectron, homo=homo, nao=nao, &
995 mo_coeff=mo_coeff, eigenvalues=mo_eigenvalues, occupation_numbers=occupation, &
996 maxocc=maxocc)
997 ! Get eigenstates (only needed if not already calculated before)
998 IF ((.NOT. my_do_mo_cubes) &
999 .AND. my_do_homo .AND. ASSOCIATED(qs_env%scf_env) &
1000 .AND. qs_env%scf_env%method == ot_method_nr .AND. (.NOT. dft_control%restricted)) THEN
1001 CALL make_mo_eig(mos, nspin, ks_rmpv, scf_control, mo_derivs)
1002 END IF
1003 IF (localized_wfn_control%set_of_states == state_loc_all .AND. my_do_homo) THEN
1004 nmoloc(ispin) = nint(nelectron/occupation(1))
1005 IF (n_mo(ispin) > homo) THEN
1006 DO i = nmoloc(ispin), 1, -1
1007 IF (occupation(1) - occupation(i) < localized_wfn_control%eps_occ) THEN
1008 ilast_intocc = i
1009 EXIT
1010 END IF
1011 END DO
1012 ELSE
1013 ilast_intocc = nmoloc(ispin)
1014 END IF
1015 nmoloc(ispin) = ilast_intocc
1016 localized_wfn_control%lu_bound_states(1, ispin) = 1
1017 localized_wfn_control%lu_bound_states(2, ispin) = ilast_intocc
1018 IF (nmoloc(ispin) /= n_mo(ispin)) THEN
1019 IF (output_unit > 0) THEN
1020 WRITE (output_unit, "(/,T2,A,I4,A,I6,A,/,T15,A,F12.6,A,F12.6,A)") &
1021 "LOCALIZATION| Spin ", ispin, " The first ", &
1022 ilast_intocc, " occupied orbitals are localized,", " with energies from ", &
1023 mo_eigenvalues(1), " to ", mo_eigenvalues(ilast_intocc), " [a.u.]."
1024 END IF
1025 END IF
1026 ELSE IF (localized_wfn_control%set_of_states == energy_loc_range .AND. my_do_homo) THEN
1027 ilow = 0
1028 iup = 0
1029 DO i = 1, n_mo(ispin)
1030 IF (mo_eigenvalues(i) >= localized_wfn_control%lu_ene_bound(1)) THEN
1031 ilow = i
1032 EXIT
1033 END IF
1034 END DO
1035 DO i = n_mo(ispin), 1, -1
1036 IF (mo_eigenvalues(i) <= localized_wfn_control%lu_ene_bound(2)) THEN
1037 iup = i
1038 EXIT
1039 END IF
1040 END DO
1041 localized_wfn_control%lu_bound_states(1, ispin) = ilow
1042 localized_wfn_control%lu_bound_states(2, ispin) = iup
1043 localized_wfn_control%nloc_states(ispin) = iup - ilow + 1
1044 nmoloc(ispin) = localized_wfn_control%nloc_states(ispin)
1045 IF (occupation(ilow) - occupation(iup) > localized_wfn_control%eps_occ) THEN
1046 CALL cp_abort(__location__, &
1047 "The selected energy range includes orbitals with different occupation number. "// &
1048 "The localization procedure cannot be applied.")
1049 END IF
1050 IF (output_unit > 0) WRITE (output_unit, "(/,T2,A,I4,A,I6,A)") "LOCALIZATION| Spin ", ispin, " : ", &
1051 nmoloc(ispin), " orbitals in the selected energy range are localized."
1052 ELSE IF (localized_wfn_control%set_of_states == state_loc_all .AND. (.NOT. my_do_homo)) THEN
1053 nmoloc(ispin) = n_mo(ispin) - homo
1054 localized_wfn_control%lu_bound_states(1, ispin) = homo + 1
1055 localized_wfn_control%lu_bound_states(2, ispin) = n_mo(ispin)
1056 IF (output_unit > 0) THEN
1057 WRITE (output_unit, "(/,T2,A,I4,A,I6,A,/,T15,A,F12.6,A,F12.6,A)") &
1058 "LOCALIZATION| Spin ", ispin, " The first ", &
1059 nmoloc(ispin), " virtual orbitals are localized,", " with energies from ", &
1060 mo_eigenvalues(homo + 1), " to ", mo_eigenvalues(n_mo(ispin)), " [a.u.]."
1061 END IF
1062 ELSE IF (localized_wfn_control%set_of_states == state_loc_mixed) THEN
1063 nextra = localized_wfn_control%nextra
1064 nocc = homo
1065 DO i = nocc, 1, -1
1066 IF (maxocc - occupation(i) < localized_wfn_control%eps_occ) THEN
1067 ilast_intocc = i
1068 EXIT
1069 END IF
1070 END DO
1071 nocc = ilast_intocc
1072 npocc = homo - nocc
1073 nmoloc(ispin) = nocc + nextra
1074 localized_wfn_control%lu_bound_states(1, ispin) = 1
1075 localized_wfn_control%lu_bound_states(2, ispin) = nmoloc(ispin)
1076 IF (output_unit > 0) THEN
1077 WRITE (output_unit, "(/,T2,A,I4,A,I6,A,/,T15,A,I6,/,T15,A,I6,/,T15,A,I6,/,T15,A,F12.6,A)") &
1078 "LOCALIZATION| Spin ", ispin, " The first ", &
1079 nmoloc(ispin), " orbitals are localized.", &
1080 "Number of fully occupied MOs: ", nocc, &
1081 "Number of partially occupied MOs: ", npocc, &
1082 "Number of extra degrees of freedom: ", nextra, &
1083 "Excess charge: ", my_tot_zeff_corr, " electrons"
1084 END IF
1085 ELSE
1086 nmoloc(ispin) = min(localized_wfn_control%nloc_states(1), n_mo(ispin))
1087 IF (output_unit > 0 .AND. my_do_homo) WRITE (output_unit, "(/,T2,A,I4,A,I6,A)") "LOCALIZATION| Spin ", ispin, &
1088 " : ", nmoloc(ispin), " occupied orbitals are localized, as given in the input list."
1089 IF (output_unit > 0 .AND. (.NOT. my_do_homo)) WRITE (output_unit, "(/,T2,A,I4,A,I6,A)") "LOCALIZATION| Spin ", &
1090 ispin, " : ", nmoloc(ispin), " unoccupied orbitals are localized, as given in the input list."
1091 IF (n_mo(ispin) > homo .AND. my_do_homo) THEN
1092 ilow = localized_wfn_control%loc_states(1, ispin)
1093 DO i = 2, nmoloc(ispin)
1094 iup = localized_wfn_control%loc_states(i, ispin)
1095 IF (abs(occupation(ilow) - occupation(iup)) > localized_wfn_control%eps_occ) THEN
1096 ! write warning
1097 CALL cp_warn(__location__, &
1098 "User requested the calculation of localized wavefunction from a subset of MOs, "// &
1099 "including MOs with different occupations. Check the selected subset, "// &
1100 "the electronic density is not invariant with "// &
1101 "respect to rotations among orbitals with different occupation numbers!")
1102 END IF
1103 END DO
1104 END IF
1105 END IF
1106 END DO ! ispin
1107 n_mos(:) = nao - n_mo(:)
1108 IF (my_do_homo .OR. my_do_mixed) n_mos = n_mo
1109 CALL set_loc_wfn_lists(localized_wfn_control, nmoloc, n_mos, nspin)
1110 END IF
1111 CALL set_loc_centers(localized_wfn_control, nmoloc, nspin)
1112 IF (my_do_homo .OR. my_do_mixed) THEN
1113 CALL qs_loc_env_init(qs_loc_env, localized_wfn_control, qs_env, &
1114 loc_coeff=mos_localized, mo_loc_history=mo_loc_history)
1115 END IF
1116 ELSE
1117 ! Let's inform in case the section is not present in the input
1118 CALL cp_warn(__location__, &
1119 "User requested the calculation of the localized wavefunction but the section "// &
1120 "LOCALIZE was not specified. Localization will not be performed!")
1121 END IF
1122
1123 CALL timestop(handle)
1124
1125 END SUBROUTINE qs_loc_init
1126
1127! **************************************************************************************************
1128!> \brief read the controlparameter from input, using the new input scheme
1129!> \param localized_wfn_control ...
1130!> \param loc_section ...
1131!> \param localize ...
1132!> \param do_mixed ...
1133!> \param do_xas ...
1134!> \param nloc_xas ...
1135!> \param spin_channel_xas ...
1136!> \par History
1137!> 05.2005 created [MI]
1138! **************************************************************************************************
1139 SUBROUTINE read_loc_section(localized_wfn_control, loc_section, &
1140 localize, do_mixed, do_xas, nloc_xas, spin_channel_xas)
1141
1142 TYPE(localized_wfn_control_type), POINTER :: localized_wfn_control
1143 TYPE(section_vals_type), POINTER :: loc_section
1144 LOGICAL, INTENT(OUT) :: localize
1145 LOGICAL, INTENT(IN), OPTIONAL :: do_mixed, do_xas
1146 INTEGER, INTENT(IN), OPTIONAL :: nloc_xas, spin_channel_xas
1147
1148 INTEGER :: i, ind, ir, n_list, n_rep, n_state, &
1149 nextra, nline, other_spin, &
1150 output_unit, spin_xas
1151 INTEGER, DIMENSION(:), POINTER :: list, loc_list
1152 LOGICAL :: my_do_mixed, my_do_xas
1153 REAL(dp), POINTER :: ene(:)
1154 TYPE(cp_logger_type), POINTER :: logger
1155 TYPE(section_vals_type), POINTER :: loc_print_section
1156
1157 my_do_xas = .false.
1158 spin_xas = 1
1159 IF (PRESENT(do_xas)) THEN
1160 my_do_xas = do_xas
1161 cpassert(PRESENT(nloc_xas))
1162 END IF
1163 IF (PRESENT(spin_channel_xas)) spin_xas = spin_channel_xas
1164 my_do_mixed = .false.
1165 IF (PRESENT(do_mixed)) THEN
1166 my_do_mixed = do_mixed
1167 END IF
1168 cpassert(ASSOCIATED(loc_section))
1169 NULLIFY (logger)
1170 logger => cp_get_default_logger()
1171
1172 CALL section_vals_val_get(loc_section, "_SECTION_PARAMETERS_", l_val=localize)
1173 IF (localize) THEN
1174 loc_print_section => section_vals_get_subs_vals(loc_section, "PRINT")
1175 NULLIFY (list)
1176 NULLIFY (loc_list)
1177 localized_wfn_control%lu_bound_states = 0
1178 localized_wfn_control%lu_ene_bound = 0.0_dp
1179 localized_wfn_control%nloc_states = 0
1180 localized_wfn_control%set_of_states = 0
1181 localized_wfn_control%nextra = 0
1182 n_state = 0
1183
1184 CALL section_vals_val_get(loc_section, "MAX_ITER", &
1185 i_val=localized_wfn_control%max_iter)
1186 CALL section_vals_val_get(loc_section, "MAX_CRAZY_ANGLE", &
1187 r_val=localized_wfn_control%max_crazy_angle)
1188 CALL section_vals_val_get(loc_section, "CRAZY_SCALE", &
1189 r_val=localized_wfn_control%crazy_scale)
1190 CALL section_vals_val_get(loc_section, "EPS_OCCUPATION", &
1191 r_val=localized_wfn_control%eps_occ)
1192 CALL section_vals_val_get(loc_section, "CRAZY_USE_DIAG", &
1193 l_val=localized_wfn_control%crazy_use_diag)
1194 CALL section_vals_val_get(loc_section, "OUT_ITER_EACH", &
1195 i_val=localized_wfn_control%out_each)
1196 CALL section_vals_val_get(loc_section, "EPS_LOCALIZATION", &
1197 r_val=localized_wfn_control%eps_localization)
1198 CALL section_vals_val_get(loc_section, "MIN_OR_MAX", &
1199 i_val=localized_wfn_control%min_or_max)
1200 CALL section_vals_val_get(loc_section, "JACOBI_FALLBACK", &
1201 l_val=localized_wfn_control%jacobi_fallback)
1202 CALL section_vals_val_get(loc_section, "JACOBI_REFINEMENT", &
1203 l_val=localized_wfn_control%jacobi_refinement)
1204 CALL section_vals_val_get(loc_section, "METHOD", &
1205 i_val=localized_wfn_control%localization_method)
1206 CALL section_vals_val_get(loc_section, "OPERATOR", &
1207 i_val=localized_wfn_control%operator_type)
1208 CALL section_vals_val_get(loc_section, "RESTART", &
1209 l_val=localized_wfn_control%loc_restart)
1210 CALL section_vals_val_get(loc_section, "USE_HISTORY", &
1211 l_val=localized_wfn_control%use_history)
1212 CALL section_vals_val_get(loc_section, "NEXTRA", &
1213 i_val=localized_wfn_control%nextra)
1214 CALL section_vals_val_get(loc_section, "CPO_GUESS", &
1215 i_val=localized_wfn_control%coeff_po_guess)
1216 CALL section_vals_val_get(loc_section, "CPO_GUESS_SPACE", &
1217 i_val=localized_wfn_control%coeff_po_guess_mo_space)
1218 CALL section_vals_val_get(loc_section, "CG_PO", &
1219 l_val=localized_wfn_control%do_cg_po)
1220
1221 IF (localized_wfn_control%do_homo) THEN
1222 ! List of States HOMO
1223 CALL section_vals_val_get(loc_section, "LIST", n_rep_val=n_rep)
1224 IF (n_rep > 0) THEN
1225 n_list = 0
1226 DO ir = 1, n_rep
1227 NULLIFY (list)
1228 CALL section_vals_val_get(loc_section, "LIST", i_rep_val=ir, i_vals=list)
1229 IF (ASSOCIATED(list)) THEN
1230 CALL reallocate(loc_list, 1, n_list + SIZE(list))
1231 DO i = 1, SIZE(list)
1232 loc_list(n_list + i) = list(i)
1233 END DO ! i
1234 n_list = n_list + SIZE(list)
1235 END IF
1236 END DO ! ir
1237 IF (n_list /= 0) THEN
1238 localized_wfn_control%set_of_states = state_loc_list
1239 ALLOCATE (localized_wfn_control%loc_states(n_list, 2))
1240 localized_wfn_control%loc_states = 0
1241 localized_wfn_control%loc_states(:, 1) = loc_list(:)
1242 localized_wfn_control%loc_states(:, 2) = loc_list(:)
1243 localized_wfn_control%nloc_states(1) = n_list
1244 localized_wfn_control%nloc_states(2) = n_list
1245 IF (my_do_xas) THEN
1246 other_spin = 2
1247 IF (spin_xas == 2) other_spin = 1
1248 localized_wfn_control%nloc_states(other_spin) = 0
1249 localized_wfn_control%loc_states(:, other_spin) = 0
1250 END IF
1251 DEALLOCATE (loc_list)
1252 END IF
1253 END IF
1254
1255 ELSE
1256 ! List of States LUMO
1257 CALL section_vals_val_get(loc_section, "LIST_UNOCCUPIED", n_rep_val=n_rep)
1258 IF (n_rep > 0) THEN
1259 n_list = 0
1260 DO ir = 1, n_rep
1261 NULLIFY (list)
1262 CALL section_vals_val_get(loc_section, "LIST_UNOCCUPIED", i_rep_val=ir, i_vals=list)
1263 IF (ASSOCIATED(list)) THEN
1264 CALL reallocate(loc_list, 1, n_list + SIZE(list))
1265 DO i = 1, SIZE(list)
1266 loc_list(n_list + i) = list(i)
1267 END DO ! i
1268 n_list = n_list + SIZE(list)
1269 END IF
1270 END DO ! ir
1271 IF (n_list /= 0) THEN
1272 localized_wfn_control%set_of_states = state_loc_list
1273 ALLOCATE (localized_wfn_control%loc_states(n_list, 2))
1274 localized_wfn_control%loc_states = 0
1275 localized_wfn_control%loc_states(:, 1) = loc_list(:)
1276 localized_wfn_control%loc_states(:, 2) = loc_list(:)
1277 localized_wfn_control%nloc_states(1) = n_list
1278 DEALLOCATE (loc_list)
1279 END IF
1280 END IF
1281 END IF
1282
1283 IF (localized_wfn_control%set_of_states == 0) THEN
1284 CALL section_vals_val_get(loc_section, "ENERGY_RANGE", r_vals=ene)
1285 IF (ene(1) /= ene(2)) THEN
1286 localized_wfn_control%set_of_states = energy_loc_range
1287 localized_wfn_control%lu_ene_bound(1) = ene(1)
1288 localized_wfn_control%lu_ene_bound(2) = ene(2)
1289 END IF
1290 END IF
1291
1292 ! All States or XAS specific states
1293 IF (localized_wfn_control%set_of_states == 0) THEN
1294 IF (my_do_xas) THEN
1295 localized_wfn_control%set_of_states = state_loc_range
1296 localized_wfn_control%nloc_states(:) = 0
1297 localized_wfn_control%lu_bound_states(1, :) = 0
1298 localized_wfn_control%lu_bound_states(2, :) = 0
1299 localized_wfn_control%nloc_states(spin_xas) = nloc_xas
1300 localized_wfn_control%lu_bound_states(1, spin_xas) = 1
1301 localized_wfn_control%lu_bound_states(2, spin_xas) = nloc_xas
1302 ELSE IF (my_do_mixed) THEN
1303 localized_wfn_control%set_of_states = state_loc_mixed
1304 nextra = localized_wfn_control%nextra
1305 ELSE
1306 localized_wfn_control%set_of_states = state_loc_all
1307 END IF
1308 END IF
1309
1310 localized_wfn_control%print_centers = &
1311 btest(cp_print_key_should_output(logger%iter_info, loc_print_section, &
1312 "WANNIER_CENTERS"), cp_p_file)
1313 localized_wfn_control%print_spreads = &
1314 btest(cp_print_key_should_output(logger%iter_info, loc_print_section, &
1315 "WANNIER_SPREADS"), cp_p_file)
1316 localized_wfn_control%print_cubes = &
1317 btest(cp_print_key_should_output(logger%iter_info, loc_print_section, &
1318 "WANNIER_CUBES"), cp_p_file)
1319
1320 output_unit = cp_print_key_unit_nr(logger, loc_print_section, "PROGRAM_RUN_INFO", &
1321 extension=".Log")
1322
1323 IF (output_unit > 0) THEN
1324 WRITE (unit=output_unit, fmt="(/,T2,A)") &
1325 "LOCALIZE| The spread relative to a set of orbitals is computed"
1326
1327 SELECT CASE (localized_wfn_control%set_of_states)
1328 CASE (state_loc_all)
1329 WRITE (unit=output_unit, fmt="(T2,A)") &
1330 "LOCALIZE| Orbitals to be localized: All orbitals"
1331 WRITE (unit=output_unit, fmt="(T2,A,/,T12,A,F16.8)") &
1332 "LOCALIZE| If fractional occupation, fully occupied MOs are those ", &
1333 "within occupation tolerance of ", localized_wfn_control%eps_occ
1334 CASE (state_loc_range)
1335 WRITE (unit=output_unit, fmt="(T2,A,T65,I8,A,I8)") &
1336 "LOCALIZE| Orbitals to be localized: Those with index between ", &
1337 localized_wfn_control%lu_bound_states(1, spin_xas), " and ", &
1338 localized_wfn_control%lu_bound_states(2, spin_xas)
1339 CASE (state_loc_list)
1340 WRITE (unit=output_unit, fmt="(T2,A)") &
1341 "LOCALIZE| Orbitals to be localized: Those with index in the following list"
1342 nline = localized_wfn_control%nloc_states(1)/10 + 1
1343 ind = 0
1344 DO i = 1, nline
1345 IF (ind + 10 < localized_wfn_control%nloc_states(1)) THEN
1346 WRITE (unit=output_unit, fmt="(T8,10I7)") localized_wfn_control%loc_states(ind + 1:ind + 10, 1)
1347 ind = ind + 10
1348 ELSE
1349 WRITE (unit=output_unit, fmt="(T8,10I7)") &
1350 localized_wfn_control%loc_states(ind + 1:localized_wfn_control%nloc_states(1), 1)
1351 ind = localized_wfn_control%nloc_states(1)
1352 END IF
1353 END DO
1354 CASE (energy_loc_range)
1355 WRITE (unit=output_unit, fmt="(T2,A,T65,/,f16.6,A,f16.6,A)") &
1356 "LOCALIZE| Orbitals to be localized: Those with energy in the range between ", &
1357 localized_wfn_control%lu_ene_bound(1), " and ", localized_wfn_control%lu_ene_bound(2), " a.u."
1358 CASE (state_loc_mixed)
1359 WRITE (unit=output_unit, fmt="(T2,A,I4,A)") &
1360 "LOCALIZE| Orbitals to be localized: Occupied orbitals + ", nextra, " orbitals"
1361 CASE DEFAULT
1362 WRITE (unit=output_unit, fmt="(T2,A)") &
1363 "LOCALIZE| Orbitals to be localized: None "
1364 END SELECT
1365
1366 SELECT CASE (localized_wfn_control%operator_type)
1367 CASE (op_loc_berry)
1368 WRITE (unit=output_unit, fmt="(T2,A)") &
1369 "LOCALIZE| Spread defined by the Berry phase operator "
1370 CASE (op_loc_boys)
1371 WRITE (unit=output_unit, fmt="(T2,A)") &
1372 "LOCALIZE| Spread defined by the Boys phase operator "
1373 CASE DEFAULT
1374 WRITE (unit=output_unit, fmt="(T2,A)") &
1375 "LOCALIZE| Spread defined by the Pipek phase operator "
1376 END SELECT
1377
1378 SELECT CASE (localized_wfn_control%localization_method)
1379 CASE (do_loc_jacobi)
1380 WRITE (unit=output_unit, fmt="(T2,A)") &
1381 "LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm"
1382 CASE (do_loc_crazy)
1383 WRITE (unit=output_unit, fmt="(T2,A)") &
1384 "LOCALIZE| Optimal unitary transformation generated by Crazy angle algorithm"
1385 WRITE (unit=output_unit, fmt="(T2,A,F16.8)") &
1386 "LOCALIZE| maximum angle: ", localized_wfn_control%max_crazy_angle
1387 WRITE (unit=output_unit, fmt="(T2,A,F16.8)") &
1388 "LOCALIZE| scaling: ", localized_wfn_control%crazy_scale
1389 WRITE (unit=output_unit, fmt="(T2,A,L1)") &
1390 "LOCALIZE| use diag:", localized_wfn_control%crazy_use_diag
1391 CASE (do_loc_gapo)
1392 WRITE (unit=output_unit, fmt="(T2,A)") &
1393 "LOCALIZE| Optimal unitary transformation generated by gradient ascent algorithm "
1394 WRITE (unit=output_unit, fmt="(T2,A)") &
1395 "LOCALIZE| for partially occupied wannier functions"
1396 CASE (do_loc_direct)
1397 WRITE (unit=output_unit, fmt="(T2,A)") &
1398 "LOCALIZE| Optimal unitary transformation generated by direct algorithm"
1399 CASE (do_loc_l1_norm_sd)
1400 WRITE (unit=output_unit, fmt="(T2,A)") &
1401 "LOCALIZE| Optimal unitary transformation generated by "
1402 WRITE (unit=output_unit, fmt="(T2,A)") &
1403 "LOCALIZE| steepest descent algorithm applied on an approximate l1 norm"
1404 CASE (do_loc_none)
1405 WRITE (unit=output_unit, fmt="(T2,A)") &
1406 "LOCALIZE| No unitary transformation is applied"
1407 CASE (do_loc_scdm)
1408 WRITE (unit=output_unit, fmt="(T2,A)") &
1409 "LOCALIZE| Pivoted QR decomposition is used to transform coefficients"
1410 END SELECT
1411
1412 END IF ! process has output_unit
1413
1414 CALL cp_print_key_finished_output(output_unit, logger, loc_print_section, "PROGRAM_RUN_INFO")
1415
1416 ELSE
1417 localized_wfn_control%localization_method = do_loc_none
1418 localized_wfn_control%localization_method = state_loc_none
1419 localized_wfn_control%print_centers = .false.
1420 localized_wfn_control%print_spreads = .false.
1421 localized_wfn_control%print_cubes = .false.
1422 END IF
1423
1424 END SUBROUTINE read_loc_section
1425
1426! **************************************************************************************************
1427!> \brief create the center and spread array and the file names for the output
1428!> \param localized_wfn_control ...
1429!> \param nmoloc ...
1430!> \param nspins ...
1431!> \par History
1432!> 04.2005 created [MI]
1433! **************************************************************************************************
1434 SUBROUTINE set_loc_centers(localized_wfn_control, nmoloc, nspins)
1435
1436 TYPE(localized_wfn_control_type) :: localized_wfn_control
1437 INTEGER, DIMENSION(2), INTENT(IN) :: nmoloc
1438 INTEGER, INTENT(IN) :: nspins
1439
1440 INTEGER :: ispin
1441
1442 DO ispin = 1, nspins
1443 ALLOCATE (localized_wfn_control%centers_set(ispin)%array(6, nmoloc(ispin)))
1444 localized_wfn_control%centers_set(ispin)%array = 0.0_dp
1445 END DO
1446
1447 END SUBROUTINE set_loc_centers
1448
1449! **************************************************************************************************
1450!> \brief create the lists of mos that are taken into account
1451!> \param localized_wfn_control ...
1452!> \param nmoloc ...
1453!> \param nmo ...
1454!> \param nspins ...
1455!> \param my_spin ...
1456!> \par History
1457!> 04.2005 created [MI]
1458! **************************************************************************************************
1459 SUBROUTINE set_loc_wfn_lists(localized_wfn_control, nmoloc, nmo, nspins, my_spin)
1460
1461 TYPE(localized_wfn_control_type) :: localized_wfn_control
1462 INTEGER, DIMENSION(2), INTENT(IN) :: nmoloc, nmo
1463 INTEGER, INTENT(IN) :: nspins
1464 INTEGER, INTENT(IN), OPTIONAL :: my_spin
1465
1466 CHARACTER(len=*), PARAMETER :: routinen = 'set_loc_wfn_lists'
1467
1468 INTEGER :: i, ispin, max_iloc, max_nmoloc, state
1469
1470 CALL timeset(routinen, state)
1471
1472 localized_wfn_control%nloc_states(1:2) = nmoloc(1:2)
1473 max_nmoloc = max(nmoloc(1), nmoloc(2))
1474
1475 SELECT CASE (localized_wfn_control%set_of_states)
1476 CASE (state_loc_list)
1477 ! List
1478 cpassert(ASSOCIATED(localized_wfn_control%loc_states))
1479 DO ispin = 1, nspins
1480 localized_wfn_control%lu_bound_states(1, ispin) = 1
1481 localized_wfn_control%lu_bound_states(2, ispin) = nmoloc(ispin)
1482 IF (nmoloc(ispin) < 1) THEN
1483 localized_wfn_control%lu_bound_states(1, ispin) = 0
1484 localized_wfn_control%loc_states(:, ispin) = 0
1485 END IF
1486 END DO
1487 CASE (state_loc_range)
1488 ! Range
1489 ALLOCATE (localized_wfn_control%loc_states(max_nmoloc, 2))
1490 localized_wfn_control%loc_states = 0
1491 DO ispin = 1, nspins
1492 localized_wfn_control%lu_bound_states(1, ispin) = &
1493 localized_wfn_control%lu_bound_states(1, my_spin)
1494 localized_wfn_control%lu_bound_states(2, ispin) = &
1495 localized_wfn_control%lu_bound_states(1, my_spin) + nmoloc(ispin) - 1
1496 max_iloc = localized_wfn_control%lu_bound_states(2, ispin)
1497 DO i = 1, nmoloc(ispin)
1498 localized_wfn_control%loc_states(i, ispin) = localized_wfn_control%lu_bound_states(1, ispin) + i - 1
1499 END DO
1500 cpassert(max_iloc <= nmo(ispin))
1501 mark_used(nmo)
1502 END DO
1503 CASE (energy_loc_range)
1504 ! Energy
1505 ALLOCATE (localized_wfn_control%loc_states(max_nmoloc, 2))
1506 localized_wfn_control%loc_states = 0
1507 DO ispin = 1, nspins
1508 DO i = 1, nmoloc(ispin)
1509 localized_wfn_control%loc_states(i, ispin) = localized_wfn_control%lu_bound_states(1, ispin) + i - 1
1510 END DO
1511 END DO
1512 CASE (state_loc_all)
1513 ! All
1514 ALLOCATE (localized_wfn_control%loc_states(max_nmoloc, 2))
1515 localized_wfn_control%loc_states = 0
1516
1517 IF (localized_wfn_control%lu_bound_states(1, 1) == 1) THEN
1518 DO ispin = 1, nspins
1519 localized_wfn_control%lu_bound_states(1, ispin) = 1
1520 localized_wfn_control%lu_bound_states(2, ispin) = nmoloc(ispin)
1521 IF (nmoloc(ispin) < 1) localized_wfn_control%lu_bound_states(1, ispin) = 0
1522 DO i = 1, nmoloc(ispin)
1523 localized_wfn_control%loc_states(i, ispin) = i
1524 END DO
1525 END DO
1526 ELSE
1527 DO ispin = 1, nspins
1528 IF (nmoloc(ispin) < 1) localized_wfn_control%lu_bound_states(1, ispin) = 0
1529 DO i = 1, nmoloc(ispin)
1530 localized_wfn_control%loc_states(i, ispin) = &
1531 localized_wfn_control%lu_bound_states(1, ispin) + i - 1
1532 END DO
1533 END DO
1534 END IF
1535 CASE (state_loc_mixed)
1536 ! Mixed
1537 ALLOCATE (localized_wfn_control%loc_states(max_nmoloc, 2))
1538 localized_wfn_control%loc_states = 0
1539 DO ispin = 1, nspins
1540 DO i = 1, nmoloc(ispin)
1541 localized_wfn_control%loc_states(i, ispin) = i
1542 END DO
1543 END DO
1544 END SELECT
1545
1546 CALL timestop(state)
1547
1548 END SUBROUTINE set_loc_wfn_lists
1549
1550END MODULE qs_loc_utils
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:88
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:83
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
memory_utilities::reallocate
Definition memory_utilities.F:27
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:39
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_array_utils
various utilities that regard array of different kinds: output, allocation,... maybe it is not a good...
Definition cp_array_utils.F:18
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_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:371
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_sm_fm_multiply
subroutine, public cp_dbcsr_sm_fm_multiply(matrix, fm_in, fm_out, ncol, alpha, beta)
multiply a dbcsr with a fm matrix
Definition cp_dbcsr_operations.F:799
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:323
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:123
cp_fm_basic_linalg
Basic linear algebra operations for full matrices.
Definition cp_fm_basic_linalg.F:14
cp_fm_basic_linalg::cp_fm_column_scale
subroutine, public cp_fm_column_scale(matrixa, scaling)
scales column i of matrix a with scaling(i)
Definition cp_fm_basic_linalg.F:1690
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::choose_eigv_solver
subroutine, public choose_eigv_solver(matrix, eigenvectors, eigenvalues, info)
Choose the Eigensolver depending on which library is available ELPA seems to be unstable for small sy...
Definition cp_fm_diag.F:262
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:355
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
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:1038
cp_fm_types::cp_fm_write_unformatted
subroutine, public cp_fm_write_unformatted(fm, unit)
...
Definition cp_fm_types.F:2132
cp_fm_types::cp_fm_set_submatrix
subroutine, public cp_fm_set_submatrix(fm, new_values, start_row, start_col, n_rows, n_cols, alpha, beta, transpose)
sets a submatrix of a full matrix fm(start_row:start_row+n_rows,start_col:start_col+n_cols) = alpha*o...
Definition cp_fm_types.F:750
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:534
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:165
cp_fm_types::cp_fm_get_submatrix
subroutine, public cp_fm_get_submatrix(fm, target_m, start_row, start_col, n_rows, n_cols, transpose)
gets a submatrix of a full matrix op(target_m)(1:n_rows,1:n_cols) =fm(start_row:start_row+n_rows,...
Definition cp_fm_types.F:925
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:523
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::cp_print_key_generate_filename
character(len=default_path_length) function, public cp_print_key_generate_filename(logger, print_key, middle_name, extension, my_local)
Utility function that returns a unit number to write the print key. Might open a file with a unique f...
Definition cp_output_handling.F:754
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1073
cp_output_handling::cp_p_file
integer, parameter, public cp_p_file
Definition cp_output_handling.F:103
cp_output_handling::cp_print_key_should_output
integer function, public cp_print_key_should_output(iteration_info, basis_section, print_key_path, used_print_key, first_time)
returns what should be done with the given property if btest(res,cp_p_store) then the property should...
Definition cp_output_handling.F:345
distribution_1d_types
stores a lists of integer that are local to a processor. The idea is that these integers represent ob...
Definition distribution_1d_types.F:24
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::op_loc_pipek
integer, parameter, public op_loc_pipek
Definition input_constants.F:491
input_constants::do_loc_jacobi
integer, parameter, public do_loc_jacobi
Definition input_constants.F:475
input_constants::do_loc_l1_norm_sd
integer, parameter, public do_loc_l1_norm_sd
Definition input_constants.F:475
input_constants::state_loc_all
integer, parameter, public state_loc_all
Definition input_constants.F:491
input_constants::do_loc_none
integer, parameter, public do_loc_none
Definition input_constants.F:475
input_constants::do_loc_scdm
integer, parameter, public do_loc_scdm
Definition input_constants.F:475
input_constants::energy_loc_range
integer, parameter, public energy_loc_range
Definition input_constants.F:491
input_constants::op_loc_berry
integer, parameter, public op_loc_berry
Definition input_constants.F:491
input_constants::do_loc_crazy
integer, parameter, public do_loc_crazy
Definition input_constants.F:475
input_constants::state_loc_mixed
integer, parameter, public state_loc_mixed
Definition input_constants.F:491
input_constants::do_loc_gapo
integer, parameter, public do_loc_gapo
Definition input_constants.F:475
input_constants::op_loc_boys
integer, parameter, public op_loc_boys
Definition input_constants.F:491
input_constants::state_loc_none
integer, parameter, public state_loc_none
Definition input_constants.F:491
input_constants::state_loc_list
integer, parameter, public state_loc_list
Definition input_constants.F:491
input_constants::state_loc_range
integer, parameter, public state_loc_range
Definition input_constants.F:491
input_constants::do_mixed
integer, parameter, public do_mixed
Definition input_constants.F:52
input_constants::do_loc_direct
integer, parameter, public do_loc_direct
Definition input_constants.F:475
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:735
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:1052
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
list
An array-based list which grows on demand. When the internal array is full, a new array of twice the ...
Definition list.F:24
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::twopi
real(kind=dp), parameter, public twopi
Definition mathconstants.F:112
memory_utilities
Utility routines for the memory handling.
Definition memory_utilities.F:14
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:27
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
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, mimic, 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, matrix_vhxc, 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, xcint_weights, 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:545
qs_loc_types
New version of the module for the localization of the molecular orbitals This should be able to use d...
Definition qs_loc_types.F:25
qs_loc_types::localized_wfn_control_create
subroutine, public localized_wfn_control_create(localized_wfn_control)
create the localized_wfn_control_type
Definition qs_loc_types.F:236
qs_loc_types::localized_wfn_control_release
subroutine, public localized_wfn_control_release(localized_wfn_control)
release the localized_wfn_control_type
Definition qs_loc_types.F:264
qs_loc_types::get_qs_loc_env
subroutine, public get_qs_loc_env(qs_loc_env, cell, local_molecules, localized_wfn_control, moloc_coeff, op_sm_set, op_fm_set, para_env, particle_set, weights, dim_op)
...
Definition qs_loc_types.F:320
qs_loc_types::set_qs_loc_env
subroutine, public set_qs_loc_env(qs_loc_env, cell, local_molecules, localized_wfn_control, moloc_coeff, op_sm_set, op_fm_set, para_env, particle_set, weights, dim_op)
...
Definition qs_loc_types.F:372
qs_loc_utils
Some utilities for the construction of the localization environment.
Definition qs_loc_utils.F:13
qs_loc_utils::compute_berry_operator
subroutine, public compute_berry_operator(qs_env, cell, op_sm_set, dim_op)
Computes the reciprocal-space operators used by Berry localization. The operators contain the contrac...
Definition qs_loc_utils.F:487
qs_loc_utils::set_loc_wfn_lists
subroutine, public set_loc_wfn_lists(localized_wfn_control, nmoloc, nmo, nspins, my_spin)
create the lists of mos that are taken into account
Definition qs_loc_utils.F:1460
qs_loc_utils::loc_write_restart
subroutine, public loc_write_restart(qs_loc_env, section, mo_array, coeff_localized, do_homo, evals, do_mixed)
...
Definition qs_loc_utils.F:527
qs_loc_utils::qs_loc_env_init
subroutine, public qs_loc_env_init(qs_loc_env, localized_wfn_control, qs_env, myspin, do_localize, loc_coeff, mo_loc_history)
allocates the data, and initializes the operators
Definition qs_loc_utils.F:215
qs_loc_utils::set_loc_centers
subroutine, public set_loc_centers(localized_wfn_control, nmoloc, nspins)
create the center and spread array and the file names for the output
Definition qs_loc_utils.F:1435
qs_loc_utils::qs_loc_control_init
subroutine, public qs_loc_control_init(qs_loc_env, loc_section, do_homo, do_mixed, do_xas, nloc_xas, spin_xas)
initializes everything needed for localization of the HOMOs
Definition qs_loc_utils.F:837
qs_loc_utils::retain_history
subroutine, public retain_history(mo_loc_history, mo_loc)
copy old mos to new ones, allocating as necessary
Definition qs_loc_utils.F:95
qs_loc_utils::qs_loc_init
subroutine, public qs_loc_init(qs_env, qs_loc_env, localize_section, mos_localized, do_homo, do_mo_cubes, mo_loc_history, evals, tot_zeff_corr, do_mixed)
initializes everything needed for localization of the molecular orbitals
Definition qs_loc_utils.F:881
qs_localization_methods
Localization methods such as 2x2 Jacobi rotations Steepest Decents Conjugate Gradient.
Definition qs_localization_methods.F:18
qs_localization_methods::initialize_weights
subroutine, public initialize_weights(cell, weights)
...
Definition qs_localization_methods.F:246
qs_mo_methods
collects routines that perform operations directly related to MOs
Definition qs_mo_methods.F:14
qs_mo_methods::make_mo_eig
subroutine, public make_mo_eig(mos, nspins, ks_rmpv, scf_control, mo_derivs, admm_env, hairy_probes, probe)
Calculate KS eigenvalues starting from OF MOS.
Definition qs_mo_methods.F:824
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, cmo_coeff)
Get the components of a MO set data structure.
Definition qs_mo_types.F:445
qs_operators_ao
Definition qs_operators_ao.F:13
qs_operators_ao::build_exp_ikr_matrix
subroutine, public build_exp_ikr_matrix(qs_env, op_sm_set, kvec, sab_orb_external, basis_type, force_periodic, cell_external)
Build real and imaginary AO matrices for exp(i*k*r).
Definition qs_operators_ao.F:74
qs_scf_types
module that contains the definitions of the scf types
Definition qs_scf_types.F:14
qs_scf_types::ot_method_nr
integer, parameter, public ot_method_nr
Definition qs_scf_types.F:53
scf_control_types
parameters that control an scf iteration
Definition scf_control_types.F:17
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:60
cp_array_utils::cp_1d_r_p_type
represent a pointer to a 1d array
Definition cp_array_utils.F:99
cp_control_types::dft_control_type
Definition cp_control_types.F:780
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:114
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
distribution_1d_types::distribution_1d_type
structure to store local (to a processor) ordered lists of integers.
Definition distribution_1d_types.F:62
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:768
particle_types::particle_type
Definition particle_types.F:35
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:224
qs_loc_types::localized_wfn_control_type
A type that holds controlling information for the calculation of the spread of wfn and the optimizati...
Definition qs_loc_types.F:122
qs_loc_types::qs_loc_env_type
contains all the info needed by quickstep to calculate the spread of a selected set of orbitals and i...
Definition qs_loc_types.F:81
qs_mo_types::mo_set_type
Definition qs_mo_types.F:53
scf_control_types::scf_control_type
Definition scf_control_types.F:134