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qs_loc_main.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Driver for the localization that should be general
10!> for all the methods available and all the definition of the
11!> spread functional
12!> Write centers, spread and cubes only if required and for the
13!> selected states
14!> The localized functions are copied in the standard mos array
15!> for the next use
16!> \par History
17!> 01.2008 Teodoro Laino [tlaino] - University of Zurich
18!> - Merging the two localization codes and updating to new structures
19!> 04.2023 JGH Code isolation and refactoring
20!> \author MI (04.2005)
21! **************************************************************************************************
22MODULE qs_loc_main
23 USE atomic_kind_types, ONLY: atomic_kind_type
24 USE cell_types, ONLY: cell_type
25 USE cp_control_types, ONLY: dft_control_type
26 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
27 USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply,&
28 dbcsr_allocate_matrix_set,&
29 dbcsr_deallocate_matrix_set
30 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
31 cp_fm_struct_release,&
32 cp_fm_struct_type
33 USE cp_fm_types, ONLY: &
34 cp_fm_create, cp_fm_get_info, cp_fm_get_submatrix, cp_fm_init_random, cp_fm_release, &
35 cp_fm_set_all, cp_fm_set_submatrix, cp_fm_to_fm, cp_fm_type
36 USE dbcsr_api, ONLY: dbcsr_create,&
37 dbcsr_p_type,&
38 dbcsr_set,&
39 dbcsr_type,&
40 dbcsr_type_symmetric
41 USE input_constants, ONLY: &
42 do_loc_cpo_atomic, do_loc_cpo_random, do_loc_cpo_restart, do_loc_cpo_space_nmo, &
43 do_loc_cpo_space_wan, op_loc_berry, op_loc_boys, op_loc_pipek, state_loc_list
44 USE input_section_types, ONLY: section_get_lval,&
45 section_vals_get_subs_vals,&
46 section_vals_type,&
47 section_vals_val_get
48 USE kinds, ONLY: default_string_length,&
49 dp
50 USE memory_utilities, ONLY: reallocate
51 USE message_passing, ONLY: mp_para_env_type
52 USE particle_types, ONLY: particle_type
53 USE qs_atomic_block, ONLY: calculate_atomic_block_dm
54 USE qs_environment_types, ONLY: get_qs_env,&
55 qs_environment_type
56 USE qs_kind_types, ONLY: qs_kind_type
57 USE qs_loc_methods, ONLY: optimize_loc_berry,&
58 optimize_loc_pipek,&
59 qs_print_cubes
60 USE qs_loc_types, ONLY: get_qs_loc_env,&
61 localized_wfn_control_type,&
62 qs_loc_env_type
63 USE qs_mo_methods, ONLY: make_basis_simple,&
64 make_basis_sm
65 USE qs_mo_types, ONLY: get_mo_set,&
66 mo_set_type
67 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
68#include "./base/base_uses.f90"
69
70 IMPLICIT NONE
71
72 PRIVATE
73
74! *** Global parameters ***
75
76 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_loc_main'
77
78! *** Public ***
79 PUBLIC :: qs_loc_driver
80
81CONTAINS
82
83! **************************************************************************************************
84!> \brief set up the calculation of localized orbitals
85!> \param qs_env ...
86!> \param qs_loc_env ...
87!> \param print_loc_section ...
88!> \param myspin ...
89!> \param ext_mo_coeff ...
90!> \par History
91!> 04.2005 created [MI]
92!> 04.2023 refactored [JGH]
93!> \author MI
94! **************************************************************************************************
95 SUBROUTINE qs_loc_driver(qs_env, qs_loc_env, print_loc_section, myspin, ext_mo_coeff)
96
97 TYPE(qs_environment_type), POINTER :: qs_env
98 TYPE(qs_loc_env_type), POINTER :: qs_loc_env
99 TYPE(section_vals_type), POINTER :: print_loc_section
100 INTEGER, INTENT(IN) :: myspin
101 TYPE(cp_fm_type), INTENT(IN), OPTIONAL, TARGET :: ext_mo_coeff
102
103 CHARACTER(len=*), PARAMETER :: routinen = 'qs_loc_driver'
104
105 INTEGER :: dim_op, handle, i, imo, imoloc, j, lb, &
106 loc_method, nao, nmosub, restricted, ub
107 INTEGER, DIMENSION(:), POINTER :: ivec
108 LOGICAL, SAVE :: first_time = .true.
109 REAL(dp), DIMENSION(6) :: weights
110 REAL(kind=dp), DIMENSION(:, :), POINTER :: vecbuffer
111 TYPE(cell_type), POINTER :: cell
112 TYPE(cp_fm_struct_type), POINTER :: tmp_fm_struct
113 TYPE(cp_fm_type), DIMENSION(:), POINTER :: moloc_coeff
114 TYPE(cp_fm_type), DIMENSION(:, :), POINTER :: op_fm_set
115 TYPE(cp_fm_type), POINTER :: locorb
116 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: op_sm_set
117 TYPE(dft_control_type), POINTER :: dft_control
118 TYPE(localized_wfn_control_type), POINTER :: localized_wfn_control
119 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
120 TYPE(mp_para_env_type), POINTER :: para_env
121 TYPE(section_vals_type), POINTER :: input, low_spin_roks_section
122
123 CALL timeset(routinen, handle)
124 NULLIFY (para_env, mos, dft_control)
125 NULLIFY (cell, localized_wfn_control, moloc_coeff, op_sm_set, op_fm_set)
126 qs_loc_env%first_time = first_time
127 qs_loc_env%target_time = qs_env%target_time
128 qs_loc_env%start_time = qs_env%start_time
129
130 CALL get_qs_loc_env(qs_loc_env=qs_loc_env, &
131 localized_wfn_control=localized_wfn_control, &
132 moloc_coeff=moloc_coeff, op_sm_set=op_sm_set, op_fm_set=op_fm_set, cell=cell, &
133 weights=weights, dim_op=dim_op)
134
135 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, &
136 para_env=para_env, mos=mos, input=input)
137
138 !calculation of single occupied states to which unitary transformations should not be applied in LOW SPIN ROKS
139 IF (dft_control%restricted) THEN
140 low_spin_roks_section => section_vals_get_subs_vals(input, "DFT%LOW_SPIN_ROKS")
141 CALL section_vals_val_get(low_spin_roks_section, "SPIN_CONFIGURATION", i_rep_val=1, i_vals=ivec)
142 restricted = SIZE(ivec)
143 ELSE
144 restricted = 0
145 END IF
146
147 NULLIFY (locorb)
148 IF (PRESENT(ext_mo_coeff)) THEN
149 locorb => ext_mo_coeff
150 ELSE
151 CALL get_mo_set(mo_set=mos(myspin), mo_coeff=locorb)
152 END IF
153
154 loc_method = localized_wfn_control%localization_method
155
156 nmosub = localized_wfn_control%nloc_states(myspin)
157 IF (localized_wfn_control%operator_type == op_loc_berry) THEN
158 ! Here we allocate op_fm_set with the RIGHT size for uks
159 NULLIFY (tmp_fm_struct)
160 CALL cp_fm_struct_create(tmp_fm_struct, nrow_global=nmosub, &
161 ncol_global=nmosub, para_env=para_env, &
162 context=locorb%matrix_struct%context)
163 !
164 ALLOCATE (op_fm_set(2, dim_op))
165 DO i = 1, dim_op
166 DO j = 1, SIZE(op_fm_set, 1)
167 CALL cp_fm_create(op_fm_set(j, i), tmp_fm_struct)
168 CALL cp_fm_get_info(op_fm_set(j, i), nrow_global=nmosub)
169 CALL cp_fm_set_all(op_fm_set(j, i), 0.0_dp)
170 END DO
171 END DO
172 CALL cp_fm_struct_release(tmp_fm_struct)
173 END IF
174
175 IF (localized_wfn_control%do_mixed) THEN
176 CALL loc_mixed_method(qs_env, qs_loc_env, print_loc_section, myspin, op_fm_set)
177 ELSE
178 SELECT CASE (localized_wfn_control%operator_type)
179 CASE (op_loc_berry)
180 CALL optimize_loc_berry(loc_method, qs_loc_env, moloc_coeff(myspin), op_sm_set, &
181 op_fm_set, para_env, cell, weights, myspin, print_loc_section, &
182 restricted=restricted)
183 CASE (op_loc_boys)
184 cpabort("Boys localization not implemented")
185 CASE (op_loc_pipek)
186 CALL optimize_loc_pipek(qs_env, loc_method, qs_loc_env, moloc_coeff(myspin), &
187 op_fm_set, myspin, print_loc_section)
188 END SELECT
189 END IF
190
191 ! Here we dealloctate op_fm_set
192 IF (localized_wfn_control%operator_type == op_loc_berry) THEN
193 IF (ASSOCIATED(op_fm_set)) THEN
194 DO i = 1, dim_op
195 DO j = 1, SIZE(op_fm_set, 1)
196 CALL cp_fm_release(op_fm_set(j, i))
197 END DO
198 END DO
199 DEALLOCATE (op_fm_set)
200 END IF
201 END IF
202
203 ! give back the localized orbitals
204 CALL get_mo_set(mo_set=mos(myspin), nao=nao)
205 lb = localized_wfn_control%lu_bound_states(1, myspin)
206 ub = localized_wfn_control%lu_bound_states(2, myspin)
207
208 IF (localized_wfn_control%set_of_states == state_loc_list) THEN
209 ALLOCATE (vecbuffer(1, nao))
210 nmosub = SIZE(localized_wfn_control%loc_states, 1)
211 imoloc = 0
212 DO i = lb, ub
213 ! Get the index in the subset
214 imoloc = imoloc + 1
215 ! Get the index in the full set
216 imo = localized_wfn_control%loc_states(i, myspin)
217
218 CALL cp_fm_get_submatrix(moloc_coeff(myspin), vecbuffer, 1, imoloc, &
219 nao, 1, transpose=.true.)
220 CALL cp_fm_set_submatrix(locorb, vecbuffer, 1, imo, nao, 1, transpose=.true.)
221 END DO
222 DEALLOCATE (vecbuffer)
223 ELSE
224 nmosub = localized_wfn_control%nloc_states(myspin)
225 CALL cp_fm_to_fm(moloc_coeff(myspin), locorb, nmosub, 1, lb)
226 END IF
227
228 ! Write cube files if required
229 IF (localized_wfn_control%print_cubes) THEN
230 CALL loc_print(qs_env, qs_loc_env, moloc_coeff, myspin, print_loc_section)
231 END IF
232 first_time = .false.
233
234 CALL timestop(handle)
235
236 END SUBROUTINE qs_loc_driver
237
238! **************************************************************************************************
239!> \brief set up the calculation of localized orbitals
240!> \param qs_env ...
241!> \param qs_loc_env ...
242!> \param print_loc_section ...
243!> \param myspin ...
244!> \param op_fm_set ...
245!> \par History
246!> 04.2023 refactored [JGH]
247!> \author MI
248! **************************************************************************************************
249 SUBROUTINE loc_mixed_method(qs_env, qs_loc_env, print_loc_section, myspin, op_fm_set)
250
251 TYPE(qs_environment_type), POINTER :: qs_env
252 TYPE(qs_loc_env_type), POINTER :: qs_loc_env
253 TYPE(section_vals_type), POINTER :: print_loc_section
254 INTEGER, INTENT(IN) :: myspin
255 TYPE(cp_fm_type), DIMENSION(:, :), POINTER :: op_fm_set
256
257 CHARACTER(len=*), PARAMETER :: routinen = 'loc_mixed_method'
258
259 INTEGER :: dim_op, handle, jspin, loc_method, nao, &
260 ndummy, nextra, ngextra, nguess, nmo, &
261 nmosub, norextra, restricted
262 INTEGER, DIMENSION(2) :: nelectron_spin
263 INTEGER, DIMENSION(:), POINTER :: ivec
264 LOGICAL :: do_ortho, has_unit_metric, &
265 my_guess_atomic, my_guess_wan
266 REAL(dp), DIMENSION(6) :: weights
267 REAL(kind=dp), DIMENSION(:, :), POINTER :: tmp_mat
268 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
269 TYPE(cell_type), POINTER :: cell
270 TYPE(cp_fm_struct_type), POINTER :: tmp_fm_struct
271 TYPE(cp_fm_type) :: mos_guess, tmp_fm, tmp_fm_1, vectors_2
272 TYPE(cp_fm_type), DIMENSION(:), POINTER :: moloc_coeff
273 TYPE(cp_fm_type), POINTER :: mo_coeff
274 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p_rmpv
275 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_kp, op_sm_set
276 TYPE(dbcsr_type), POINTER :: refmatrix, tmatrix
277 TYPE(dft_control_type), POINTER :: dft_control
278 TYPE(localized_wfn_control_type), POINTER :: localized_wfn_control
279 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
280 TYPE(mp_para_env_type), POINTER :: para_env
281 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
282 POINTER :: sab_orb
283 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
284 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
285 TYPE(section_vals_type), POINTER :: input, low_spin_roks_section
286
287 CALL timeset(routinen, handle)
288
289 NULLIFY (moloc_coeff, op_sm_set)
290 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, para_env=para_env, mos=mos, input=input)
291
292 !calculation of single occupied states to which unitary transformations should not be applied in LOW SPIN ROKS
293 IF (dft_control%restricted) THEN
294 low_spin_roks_section => section_vals_get_subs_vals(input, "DFT%LOW_SPIN_ROKS")
295 CALL section_vals_val_get(low_spin_roks_section, "SPIN_CONFIGURATION", i_rep_val=1, i_vals=ivec)
296 restricted = SIZE(ivec)
297 ELSE
298 restricted = 0
299 END IF
300
301 CALL get_qs_loc_env(qs_loc_env=qs_loc_env, &
302 localized_wfn_control=localized_wfn_control, &
303 moloc_coeff=moloc_coeff, op_sm_set=op_sm_set, cell=cell, &
304 weights=weights, dim_op=dim_op)
305
306 CALL get_mo_set(mo_set=mos(myspin), nao=nao, nmo=nmo)
307 loc_method = localized_wfn_control%localization_method
308 nmosub = localized_wfn_control%nloc_states(myspin)
309
310 cpassert(localized_wfn_control%operator_type == op_loc_berry)
311 cpassert(localized_wfn_control%do_mixed)
312
313 my_guess_atomic = .false.
314 ! SGh-wan: if atomic guess and do_mixed and nextra > 0
315 ! read CPO_GUESS; CASE ATOMIC / RESTART / RANDOM (0/1/2)
316 ! read CPO_GUESS_SPACE if CASE ATOMIC; CASE ALL / WAN
317 nextra = localized_wfn_control%nextra
318 IF (nextra > 0) THEN
319 my_guess_atomic = .true.
320 my_guess_wan = .false.
321 do_ortho = .true.
322 SELECT CASE (localized_wfn_control%coeff_po_guess)
323
324 CASE (do_loc_cpo_atomic)
325 my_guess_atomic = .true.
326 NULLIFY (atomic_kind_set, qs_kind_set, particle_set, matrix_s_kp, sab_orb, p_rmpv, &
327 refmatrix, tmatrix)
328 CALL get_qs_env(qs_env=qs_env, &
329 atomic_kind_set=atomic_kind_set, &
330 qs_kind_set=qs_kind_set, &
331 particle_set=particle_set, &
332 matrix_s_kp=matrix_s_kp, &
333 has_unit_metric=has_unit_metric, &
334 nelectron_spin=nelectron_spin, &
335 sab_orb=sab_orb)
336
337 refmatrix => matrix_s_kp(1, 1)%matrix
338 ! create p_rmpv
339 CALL dbcsr_allocate_matrix_set(p_rmpv, dft_control%nspins)
340 DO jspin = 1, dft_control%nspins
341 ALLOCATE (p_rmpv(jspin)%matrix)
342 tmatrix => p_rmpv(jspin)%matrix
343 CALL dbcsr_create(matrix=tmatrix, template=refmatrix, &
344 matrix_type=dbcsr_type_symmetric, nze=0)
345 CALL cp_dbcsr_alloc_block_from_nbl(tmatrix, sab_orb)
346 CALL dbcsr_set(tmatrix, 0.0_dp)
347 END DO
348 CALL calculate_atomic_block_dm(p_rmpv, refmatrix, atomic_kind_set, qs_kind_set, &
349 dft_control%nspins, nelectron_spin, 0, para_env)
350 CASE (do_loc_cpo_restart)
351 my_guess_atomic = .false.
352 my_guess_wan = .true.
353 CASE (do_loc_cpo_random)
354 my_guess_atomic = .false.
355 END SELECT
356
357 norextra = nmo - nmosub
358 CALL get_mo_set(mo_set=mos(myspin), mo_coeff=mo_coeff)
359 CALL cp_fm_struct_create(tmp_fm_struct, nrow_global=nao, &
360 ncol_global=norextra, para_env=para_env, context=mo_coeff%matrix_struct%context)
361 CALL cp_fm_create(vectors_2, tmp_fm_struct)
362 CALL cp_fm_struct_release(tmp_fm_struct)
363 ALLOCATE (tmp_mat(nao, norextra))
364 CALL cp_fm_get_submatrix(mo_coeff, tmp_mat, 1, nmosub + 1)
365 CALL cp_fm_set_submatrix(vectors_2, tmp_mat)
366 DEALLOCATE (tmp_mat)
367
368 ! if guess "atomic" generate MOs based on atomic densities and
369 ! pass on to optimize_loc_berry
370 IF (my_guess_atomic .OR. my_guess_wan) THEN
371
372 SELECT CASE (localized_wfn_control%coeff_po_guess_mo_space)
373
374 CASE (do_loc_cpo_space_wan)
375 ndummy = nmosub
376 CASE (do_loc_cpo_space_nmo)
377 ndummy = nmo
378 do_ortho = .false.
379
380 END SELECT
381
382 CALL cp_fm_struct_create(tmp_fm_struct, nrow_global=nao, &
383 ncol_global=ndummy, para_env=para_env, &
384 context=mo_coeff%matrix_struct%context)
385 CALL cp_fm_create(mos_guess, tmp_fm_struct)
386 CALL cp_fm_set_all(mos_guess, 0.0_dp)
387
388 IF (my_guess_atomic) THEN
389 CALL cp_fm_create(tmp_fm, tmp_fm_struct)
390 CALL cp_fm_create(tmp_fm_1, tmp_fm_struct)
391 CALL cp_fm_set_all(tmp_fm, 0.0_dp)
392 CALL cp_fm_set_all(tmp_fm_1, 0.0_dp)
393 CALL cp_fm_init_random(tmp_fm, ndummy)
394 IF (has_unit_metric) THEN
395 CALL cp_fm_to_fm(tmp_fm, tmp_fm_1)
396 ELSE
397 ! PS*C(:,1:nomo)+C(:,nomo+1:nmo) (nomo=NINT(nelectron/maxocc))
398 CALL cp_dbcsr_sm_fm_multiply(refmatrix, tmp_fm, tmp_fm_1, ndummy)
399 END IF
400 CALL cp_dbcsr_sm_fm_multiply(p_rmpv(myspin)%matrix, tmp_fm_1, mos_guess, ndummy)
401 CALL cp_fm_release(tmp_fm)
402 CALL cp_fm_release(tmp_fm_1)
403 CALL cp_fm_struct_release(tmp_fm_struct)
404 ELSEIF (my_guess_wan) THEN
405 nguess = localized_wfn_control%nguess(myspin)
406 ALLOCATE (tmp_mat(nao, nguess))
407 CALL cp_fm_get_submatrix(moloc_coeff(myspin), tmp_mat, 1, 1, nao, nguess)
408 CALL cp_fm_set_submatrix(mos_guess, tmp_mat, 1, 1, nao, nguess)
409 DEALLOCATE (tmp_mat)
410 ngextra = nmosub - nguess
411 !WRITE(*,*) 'nguess, ngextra = ', nguess, ngextra
412 CALL cp_fm_struct_release(tmp_fm_struct)
413 IF (ngextra > 0) THEN
414 CALL cp_fm_struct_create(tmp_fm_struct, nrow_global=nao, &
415 ncol_global=ngextra, para_env=para_env, &
416 context=mo_coeff%matrix_struct%context)
417 CALL cp_fm_create(tmp_fm, tmp_fm_struct)
418 CALL cp_fm_init_random(tmp_fm, ngextra)
419 ALLOCATE (tmp_mat(nao, ngextra))
420 CALL cp_fm_get_submatrix(tmp_fm, tmp_mat, 1, 1, nao, ngextra)
421 CALL cp_fm_set_submatrix(mos_guess, tmp_mat, 1, nguess + 1, nao, ngextra)
422 DEALLOCATE (tmp_mat)
423 CALL cp_fm_release(tmp_fm)
424 CALL cp_fm_struct_release(tmp_fm_struct)
425 ELSE
426 do_ortho = .false.
427 END IF
428 ALLOCATE (tmp_mat(nao, nmosub))
429 CALL cp_fm_get_submatrix(mo_coeff, tmp_mat, 1, 1, nao, nmosub)
430 CALL cp_fm_set_submatrix(moloc_coeff(myspin), tmp_mat)
431 DEALLOCATE (tmp_mat)
432 END IF
433
434 IF (do_ortho) THEN
435 IF ((my_guess_atomic) .OR. (my_guess_wan)) THEN
436 !! and ortho the result
437 IF (has_unit_metric) THEN
438 CALL make_basis_simple(mos_guess, ndummy)
439 ELSE
440 CALL make_basis_sm(mos_guess, ndummy, refmatrix)
441 END IF
442 END IF
443 END IF
444
445 CALL optimize_loc_berry(loc_method, qs_loc_env, moloc_coeff(myspin), op_sm_set, &
446 op_fm_set, para_env, cell, weights, myspin, print_loc_section, &
447 restricted=restricted, &
448 nextra=nextra, nmo=nmo, vectors_2=vectors_2, guess_mos=mos_guess)
449 CALL cp_fm_release(mos_guess)
450 ELSE
451 CALL optimize_loc_berry(loc_method, qs_loc_env, moloc_coeff(myspin), op_sm_set, &
452 op_fm_set, para_env, cell, weights, myspin, print_loc_section, &
453 restricted=restricted, &
454 nextra=nextra, nmo=nmo, vectors_2=vectors_2)
455 END IF
456 CALL cp_fm_release(vectors_2)
457 IF (my_guess_atomic) CALL dbcsr_deallocate_matrix_set(p_rmpv)
458 ELSE
459 CALL optimize_loc_berry(loc_method, qs_loc_env, moloc_coeff(myspin), op_sm_set, &
460 op_fm_set, para_env, cell, weights, myspin, print_loc_section, &
461 restricted=restricted, nextra=0)
462 END IF
463
464 CALL timestop(handle)
465
466 END SUBROUTINE loc_mixed_method
467
468! **************************************************************************************************
469!> \brief printing of Cube files of localized orbitals
470!> \param qs_env ...
471!> \param qs_loc_env ...
472!> \param moloc_coeff ...
473!> \param ispin ...
474!> \param print_loc_section ...
475! **************************************************************************************************
476 SUBROUTINE loc_print(qs_env, qs_loc_env, moloc_coeff, ispin, print_loc_section)
477
478 TYPE(qs_environment_type), POINTER :: qs_env
479 TYPE(qs_loc_env_type), POINTER :: qs_loc_env
480 TYPE(cp_fm_type), DIMENSION(:), POINTER :: moloc_coeff
481 INTEGER, INTENT(IN), OPTIONAL :: ispin
482 TYPE(section_vals_type), POINTER :: print_loc_section
483
484 CHARACTER(LEN=default_string_length) :: my_pos
485 INTEGER :: i, ir, istate, j, jstate, n_rep, ncubes, &
486 nmo
487 INTEGER, DIMENSION(:), POINTER :: bounds, list, list_cubes
488 LOGICAL :: append_cube, list_cubes_setup
489 REAL(kind=dp), DIMENSION(:, :), POINTER :: centers
490 TYPE(localized_wfn_control_type), POINTER :: localized_wfn_control
491 TYPE(section_vals_type), POINTER :: print_key
492
493 list_cubes_setup = .false.
494 NULLIFY (bounds, list, list_cubes)
495
496 CALL get_qs_loc_env(qs_loc_env=qs_loc_env, &
497 localized_wfn_control=localized_wfn_control)
498
499 ! Provides boundaries of MOs
500 CALL section_vals_val_get(print_loc_section, "WANNIER_CUBES%CUBES_LU_BOUNDS", &
501 i_vals=bounds)
502 ncubes = bounds(2) - bounds(1) + 1
503 IF (ncubes > 0) THEN
504 list_cubes_setup = .true.
505 ALLOCATE (list_cubes(ncubes))
506 DO ir = 1, ncubes
507 list_cubes(ir) = bounds(1) + (ir - 1)
508 END DO
509 END IF
510
511 ! Provides the list of MOs
512 CALL section_vals_val_get(print_loc_section, "WANNIER_CUBES%CUBES_LIST", &
513 n_rep_val=n_rep)
514 IF (.NOT. list_cubes_setup) THEN
515 ncubes = 0
516 DO ir = 1, n_rep
517 CALL section_vals_val_get(print_loc_section, "WANNIER_CUBES%CUBES_LIST", &
518 i_rep_val=ir, i_vals=list)
519 IF (ASSOCIATED(list)) THEN
520 CALL reallocate(list_cubes, 1, ncubes + SIZE(list))
521 DO i = 1, SIZE(list)
522 list_cubes(i + ncubes) = list(i)
523 END DO
524 ncubes = ncubes + SIZE(list)
525 END IF
526 END DO
527 IF (ncubes > 0) list_cubes_setup = .true.
528 END IF
529
530 ! Full list of Mos
531 IF (.NOT. list_cubes_setup) THEN
532 list_cubes_setup = .true.
533 ncubes = localized_wfn_control%nloc_states(1)
534 IF (ncubes > 0) THEN
535 ALLOCATE (list_cubes(ncubes))
536 END IF
537 DO i = 1, ncubes
538 list_cubes(i) = i
539 END DO
540 END IF
541
542 ncubes = SIZE(list_cubes)
543 ncubes = min(ncubes, nmo)
544 ALLOCATE (centers(6, ncubes))
545 DO i = 1, ncubes
546 istate = list_cubes(i)
547 DO j = 1, localized_wfn_control%nloc_states(ispin)
548 jstate = localized_wfn_control%loc_states(j, ispin)
549 IF (istate == jstate) THEN
550 centers(1:6, i) = localized_wfn_control%centers_set(ispin)%array(1:6, j)
551 EXIT
552 END IF
553 END DO
554 END DO ! ncubes
555
556 ! Real call for dumping the cube files
557 print_key => section_vals_get_subs_vals(print_loc_section, "WANNIER_CUBES")
558 append_cube = section_get_lval(print_loc_section, "WANNIER_CUBES%APPEND")
559 my_pos = "REWIND"
560 IF (append_cube) THEN
561 my_pos = "APPEND"
562 END IF
563
564 CALL qs_print_cubes(qs_env, moloc_coeff(ispin), ncubes, list_cubes, centers, &
565 print_key, "loc"//trim(adjustl(qs_loc_env%tag_mo)), &
566 ispin=ispin, file_position=my_pos)
567
568 DEALLOCATE (centers)
569 DEALLOCATE (list_cubes)
570
571 END SUBROUTINE loc_print
572
573END MODULE qs_loc_main
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:81
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:89
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:90
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:85
memory_utilities::reallocate
Definition memory_utilities.F:27
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
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_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::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:744
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:125
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:320
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:1016
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:768
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:535
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:901
cp_fm_types::cp_fm_init_random
subroutine, public cp_fm_init_random(matrix, ncol, start_col)
fills a matrix with random numbers
Definition cp_fm_types.F:452
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:167
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::op_loc_pipek
integer, parameter, public op_loc_pipek
Definition input_constants.F:467
input_constants::do_loc_cpo_space_nmo
integer, parameter, public do_loc_cpo_space_nmo
Definition input_constants.F:464
input_constants::op_loc_berry
integer, parameter, public op_loc_berry
Definition input_constants.F:467
input_constants::op_loc_boys
integer, parameter, public op_loc_boys
Definition input_constants.F:467
input_constants::do_loc_cpo_random
integer, parameter, public do_loc_cpo_random
Definition input_constants.F:460
input_constants::state_loc_list
integer, parameter, public state_loc_list
Definition input_constants.F:467
input_constants::do_loc_cpo_restart
integer, parameter, public do_loc_cpo_restart
Definition input_constants.F:460
input_constants::do_loc_cpo_space_wan
integer, parameter, public do_loc_cpo_space_wan
Definition input_constants.F:464
input_constants::do_loc_cpo_atomic
integer, parameter, public do_loc_cpo_atomic
Definition input_constants.F:460
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:724
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:1040
input_section_types::section_get_lval
logical function, public section_get_lval(section_vals, keyword_name)
...
Definition input_section_types.F:1005
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
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
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:23
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
qs_atomic_block
Routine to return block diagonal density matrix. Blocks correspond to the atomic densities.
Definition qs_atomic_block.F:14
qs_atomic_block::calculate_atomic_block_dm
subroutine, public calculate_atomic_block_dm(pmatrix, matrix_s, atomic_kind_set, qs_kind_set, nspin, nelectron_spin, ounit, para_env)
returns a block diagonal density matrix. Blocks correspond to the atomic densities.
Definition qs_atomic_block.F:54
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_nonbond, sab_almo, sab_kp, sab_kp_nosym, 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, ecoul_1c, rho0_s_rs, rho0_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, 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, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:502
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_loc_main
Driver for the localization that should be general for all the methods available and all the definiti...
Definition qs_loc_main.F:22
qs_loc_main::qs_loc_driver
subroutine, public qs_loc_driver(qs_env, qs_loc_env, print_loc_section, myspin, ext_mo_coeff)
set up the calculation of localized orbitals
Definition qs_loc_main.F:96
qs_loc_methods
Driver for the localization that should be general for all the methods available and all the definiti...
Definition qs_loc_methods.F:21
qs_loc_methods::optimize_loc_pipek
subroutine, public optimize_loc_pipek(qs_env, method, qs_loc_env, vectors, zij_fm_set, ispin, print_loc_section)
...
Definition qs_loc_methods.F:320
qs_loc_methods::optimize_loc_berry
subroutine, public optimize_loc_berry(method, qs_loc_env, vectors, op_sm_set, zij_fm_set, para_env, cell, weights, ispin, print_loc_section, restricted, nextra, nmo, vectors_2, guess_mos)
Calculate and optimize the spread functional as calculated from the selected mos and by the definitio...
Definition qs_loc_methods.F:161
qs_loc_methods::qs_print_cubes
subroutine, public qs_print_cubes(qs_env, mo_coeff, nstates, state_list, centers, print_key, root, ispin, idir, state0, file_position)
write the cube files for a set of selected states
Definition qs_loc_methods.F:784
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::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:317
qs_mo_methods
collects routines that perform operations directly related to MOs
Definition qs_mo_methods.F:14
qs_mo_methods::make_basis_simple
subroutine, public make_basis_simple(vmatrix, ncol)
given a set of vectors, return an orthogonal (C^T C == 1) set spanning the same space (notice,...
Definition qs_mo_methods.F:352
qs_mo_methods::make_basis_sm
subroutine, public make_basis_sm(vmatrix, ncol, matrix_s)
returns an S-orthonormal basis v (v^T S v ==1)
Definition qs_mo_methods.F:87
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
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_control_types::dft_control_type
Definition cp_control_types.F:559
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:116
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:126
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
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:215
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
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:121
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:80
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