(git:ba1d7ca)
Loading...
Searching...
No Matches
qs_diis.F
Go to the documentation of this file.
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 Apply the direct inversion in the iterative subspace (DIIS) of Pulay
10!> in the framework of an SCF iteration for convergence acceleration
11!> \par Literature
12!> - P. Pulay, Chem. Phys. Lett. 73, 393 (1980)
13!> - P. Pulay, J. Comput. Chem. 3, 556 (1982)
14!> \par History
15!> - Changed to BLACS matrix usage (08.06.2001,MK)
16!> - rewritten to include LSD (1st attempt) (01.2003, Joost VandeVondele)
17!> - DIIS for ROKS (05.04.06,MK)
18!> - DIIS for k-points (04.2023, Augustin Bussy)
19!> \author Matthias Krack (28.06.2000)
20! **************************************************************************************************
21MODULE qs_diis
22 USE cp_cfm_basic_linalg, ONLY: cp_cfm_scale_and_add_fm,&
23 cp_cfm_trace
24 USE cp_cfm_types, ONLY: cp_cfm_create,&
25 cp_cfm_get_info,&
26 cp_cfm_release,&
27 cp_cfm_to_cfm,&
28 cp_cfm_to_fm,&
29 cp_cfm_type,&
30 cp_fm_to_cfm
31 USE cp_dbcsr_api, ONLY: &
32 dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_multiply, dbcsr_p_type, dbcsr_release, &
33 dbcsr_set, dbcsr_transposed, dbcsr_type
34 USE cp_dbcsr_contrib, ONLY: dbcsr_dot,&
35 dbcsr_maxabs
36 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm
37 USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale,&
38 cp_fm_scale,&
39 cp_fm_scale_and_add,&
40 cp_fm_symm,&
41 cp_fm_trace
42 USE cp_fm_struct, ONLY: cp_fm_struct_type
43 USE cp_fm_types, ONLY: cp_fm_create,&
44 cp_fm_get_info,&
45 cp_fm_maxabsval,&
46 cp_fm_release,&
47 cp_fm_set_all,&
48 cp_fm_to_fm,&
49 cp_fm_type
50 USE cp_log_handling, ONLY: cp_get_default_logger,&
51 cp_logger_type,&
52 cp_to_string
53 USE cp_output_handling, ONLY: cp_print_key_finished_output,&
54 cp_print_key_unit_nr
55 USE dm_ls_scf_types, ONLY: ls_scf_env_type
56 USE input_section_types, ONLY: section_vals_type
57 USE kinds, ONLY: default_string_length,&
58 dp
59 USE mathlib, ONLY: diag_complex,&
60 diamat_all
61 USE message_passing, ONLY: mp_para_env_type
62 USE parallel_gemm_api, ONLY: parallel_gemm
63 USE qs_diis_types, ONLY: qs_diis_buffer_type,&
64 qs_diis_buffer_type_kp,&
65 qs_diis_buffer_type_sparse
66 USE qs_environment_types, ONLY: get_qs_env,&
67 qs_environment_type
68 USE qs_mo_types, ONLY: get_mo_set,&
69 mo_set_type
70 USE string_utilities, ONLY: compress
71#include "./base/base_uses.f90"
72
73 IMPLICIT NONE
74
75 PRIVATE
76
77 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_diis'
78
79 ! Public subroutines
80
81 PUBLIC :: qs_diis_b_clear, &
82 qs_diis_b_create, &
83 qs_diis_b_step
84 PUBLIC :: qs_diis_b_clear_sparse, &
85 qs_diis_b_create_sparse, &
86 qs_diis_b_step_4lscf
87 PUBLIC :: qs_diis_b_clear_kp, &
88 qs_diis_b_check_i_alloc_kp, &
89 qs_diis_b_create_kp, &
90 qs_diis_b_step_kp, &
91 qs_diis_b_calc_err_kp, &
92 qs_diis_b_info_kp
93
94CONTAINS
95
96! **************************************************************************************************
97!> \brief Allocates an SCF DIIS buffer
98!> \param diis_buffer the buffer to create
99!> \param nbuffer ...
100!> \par History
101!> 02.2003 created [fawzi]
102!> \author fawzi
103! **************************************************************************************************
104 SUBROUTINE qs_diis_b_create(diis_buffer, nbuffer)
105
106 TYPE(qs_diis_buffer_type), INTENT(OUT) :: diis_buffer
107 INTEGER, INTENT(in) :: nbuffer
108
109 CHARACTER(len=*), PARAMETER :: routinen = 'qs_diis_b_create'
110
111 INTEGER :: handle
112
113! -------------------------------------------------------------------------
114
115 CALL timeset(routinen, handle)
116
117 NULLIFY (diis_buffer%b_matrix)
118 NULLIFY (diis_buffer%error)
119 NULLIFY (diis_buffer%param)
120 diis_buffer%nbuffer = nbuffer
121 diis_buffer%ncall = 0
122
123 CALL timestop(handle)
124
125 END SUBROUTINE qs_diis_b_create
126
127! **************************************************************************************************
128!> \brief Allocate and initialize a DIIS buffer for nao*nao parameter
129!> variables and with a buffer size of nbuffer.
130!> \param diis_buffer the buffer to initialize
131!> \param matrix_struct the structure for the matrix of the buffer
132!> \param nspin ...
133!> \param scf_section ...
134!> \par History
135!> - Creation (07.05.2001, Matthias Krack)
136!> - Changed to BLACS matrix usage (08.06.2001,MK)
137!> - DIIS for ROKS (05.04.06,MK)
138!> \author Matthias Krack
139!> \note
140!> check to allocate matrixes only when needed, using a linked list?
141! **************************************************************************************************
142 SUBROUTINE qs_diis_b_check_i_alloc(diis_buffer, matrix_struct, nspin, &
143 scf_section)
144
145 TYPE(qs_diis_buffer_type), INTENT(INOUT) :: diis_buffer
146 TYPE(cp_fm_struct_type), POINTER :: matrix_struct
147 INTEGER, INTENT(IN) :: nspin
148 TYPE(section_vals_type), POINTER :: scf_section
149
150 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_diis_b_check_i_alloc'
151
152 INTEGER :: handle, ibuffer, ispin, nbuffer, &
153 output_unit
154 TYPE(cp_logger_type), POINTER :: logger
155
156! -------------------------------------------------------------------------
157
158 CALL timeset(routinen, handle)
159
160 logger => cp_get_default_logger()
161
162 nbuffer = diis_buffer%nbuffer
163
164 IF (.NOT. ASSOCIATED(diis_buffer%error)) THEN
165 ALLOCATE (diis_buffer%error(nbuffer, nspin))
166
167 DO ispin = 1, nspin
168 DO ibuffer = 1, nbuffer
169 CALL cp_fm_create(diis_buffer%error(ibuffer, ispin), &
170 name="qs_diis_b%error("// &
171 trim(adjustl(cp_to_string(ibuffer)))//","// &
172 trim(adjustl(cp_to_string(ibuffer)))//")", &
173 matrix_struct=matrix_struct)
174 END DO
175 END DO
176 END IF
177
178 IF (.NOT. ASSOCIATED(diis_buffer%param)) THEN
179 ALLOCATE (diis_buffer%param(nbuffer, nspin))
180
181 DO ispin = 1, nspin
182 DO ibuffer = 1, nbuffer
183 CALL cp_fm_create(diis_buffer%param(ibuffer, ispin), &
184 name="qs_diis_b%param("// &
185 trim(adjustl(cp_to_string(ibuffer)))//","// &
186 trim(adjustl(cp_to_string(ibuffer)))//")", &
187 matrix_struct=matrix_struct)
188 END DO
189 END DO
190 END IF
191
192 IF (.NOT. ASSOCIATED(diis_buffer%b_matrix)) THEN
193 ALLOCATE (diis_buffer%b_matrix(nbuffer + 1, nbuffer + 1))
194 diis_buffer%b_matrix = 0.0_dp
195 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%DIIS_INFO", &
196 extension=".scfLog")
197 IF (output_unit > 0) THEN
198 WRITE (unit=output_unit, fmt="(/,T9,A)") &
199 "DIIS | The SCF DIIS buffer was allocated and initialized"
200 END IF
201 CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
202 "PRINT%DIIS_INFO")
203 END IF
204
205 CALL timestop(handle)
206
207 END SUBROUTINE qs_diis_b_check_i_alloc
208
209! **************************************************************************************************
210!> \brief Update the SCF DIIS buffer, and if appropriate does a diis step.
211!> \param diis_buffer ...
212!> \param mo_array ...
213!> \param kc ...
214!> \param sc ...
215!> \param delta ...
216!> \param error_max ...
217!> \param diis_step ...
218!> \param eps_diis ...
219!> \param nmixing ...
220!> \param s_matrix ...
221!> \param scf_section ...
222!> \param roks ...
223!> \par History
224!> - Creation (07.05.2001, Matthias Krack)
225!> - Changed to BLACS matrix usage (08.06.2001, MK)
226!> - 03.2003 rewamped [fawzi]
227!> - Adapted for high-spin ROKS (08.04.06,MK)
228!> \author Matthias Krack
229! **************************************************************************************************
230 SUBROUTINE qs_diis_b_step(diis_buffer, mo_array, kc, sc, delta, error_max, &
231 diis_step, eps_diis, nmixing, s_matrix, scf_section, roks)
232
233 TYPE(qs_diis_buffer_type), POINTER :: diis_buffer
234 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mo_array
235 TYPE(cp_fm_type), DIMENSION(:), POINTER :: kc
236 TYPE(cp_fm_type), INTENT(IN) :: sc
237 REAL(kind=dp), INTENT(IN) :: delta
238 REAL(kind=dp), INTENT(OUT) :: error_max
239 LOGICAL, INTENT(OUT) :: diis_step
240 REAL(kind=dp), INTENT(IN) :: eps_diis
241 INTEGER, INTENT(IN), OPTIONAL :: nmixing
242 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
243 POINTER :: s_matrix
244 TYPE(section_vals_type), POINTER :: scf_section
245 LOGICAL, INTENT(IN), OPTIONAL :: roks
246
247 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_diis_b_step'
248 REAL(kind=dp), PARAMETER :: eigenvalue_threshold = 1.0e-12_dp
249
250 CHARACTER(LEN=2*default_string_length) :: message
251 INTEGER :: handle, homo, ib, imo, ispin, jb, &
252 my_nmixing, nao, nb, nb1, nmo, nspin, &
253 output_unit
254 LOGICAL :: eigenvectors_discarded, my_roks
255 REAL(kind=dp) :: maxocc, tmp
256 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: ev, occ
257 REAL(kind=dp), DIMENSION(:), POINTER :: occa, occb
258 REAL(kind=dp), DIMENSION(:, :), POINTER :: a, b
259 TYPE(cp_fm_struct_type), POINTER :: matrix_struct
260 TYPE(cp_fm_type), POINTER :: c, new_errors, old_errors, parameters
261 TYPE(cp_logger_type), POINTER :: logger
262
263! -------------------------------------------------------------------------
264
265 CALL timeset(routinen, handle)
266
267 nspin = SIZE(mo_array)
268 diis_step = .false.
269
270 IF (PRESENT(roks)) THEN
271 my_roks = .true.
272 nspin = 1
273 ELSE
274 my_roks = .false.
275 END IF
276
277 my_nmixing = 2
278 IF (PRESENT(nmixing)) my_nmixing = nmixing
279
280 NULLIFY (c, new_errors, old_errors, parameters, matrix_struct, a, b, occa, occb)
281 logger => cp_get_default_logger()
282
283 ! Quick return, if no DIIS is requested
284
285 IF (diis_buffer%nbuffer < 1) THEN
286 CALL timestop(handle)
287 RETURN
288 END IF
289
290 CALL cp_fm_get_info(kc(1), &
291 matrix_struct=matrix_struct)
292 CALL qs_diis_b_check_i_alloc(diis_buffer, &
293 matrix_struct=matrix_struct, &
294 nspin=nspin, &
295 scf_section=scf_section)
296
297 error_max = 0.0_dp
298
299 ib = modulo(diis_buffer%ncall, diis_buffer%nbuffer) + 1
300 diis_buffer%ncall = diis_buffer%ncall + 1
301 nb = min(diis_buffer%ncall, diis_buffer%nbuffer)
302
303 DO ispin = 1, nspin
304
305 CALL get_mo_set(mo_set=mo_array(ispin), &
306 nao=nao, &
307 nmo=nmo, &
308 homo=homo, &
309 mo_coeff=c, &
310 occupation_numbers=occa, &
311 maxocc=maxocc)
312
313 new_errors => diis_buffer%error(ib, ispin)
314 parameters => diis_buffer%param(ib, ispin)
315
316 ! Copy the Kohn-Sham matrix K to the DIIS buffer
317
318 CALL cp_fm_to_fm(kc(ispin), parameters)
319
320 IF (my_roks) THEN
321
322 ALLOCATE (occ(nmo))
323
324 CALL get_mo_set(mo_set=mo_array(2), &
325 occupation_numbers=occb)
326
327 DO imo = 1, nmo
328 occ(imo) = sqrt(occa(imo) + occb(imo))
329 END DO
330
331 CALL cp_fm_to_fm(c, sc)
332 CALL cp_fm_column_scale(sc, occ(1:homo))
333
334 ! KC <- K*C
335 CALL cp_fm_symm("L", "U", nao, homo, 1.0_dp, parameters, sc, 0.0_dp, kc(ispin))
336
337 IF (PRESENT(s_matrix)) THEN
338 CALL copy_dbcsr_to_fm(s_matrix(1)%matrix, new_errors)
339 ! SC <- S*C
340 CALL cp_fm_symm("L", "U", nao, homo, 1.0_dp, new_errors, c, 0.0_dp, sc)
341 CALL cp_fm_column_scale(sc, occ(1:homo))
342 END IF
343
344 ! new_errors <- KC*(SC)^T - (SC)*(KC)^T = K*P*S - S*P*K
345 ! or for an orthogonal basis
346 ! new_errors <- KC*C^T - C*(KC)^T = K*P - P*K with S = I
347 CALL parallel_gemm("N", "T", nao, nao, homo, 1.0_dp, sc, kc(ispin), 0.0_dp, new_errors)
348 CALL parallel_gemm("N", "T", nao, nao, homo, 1.0_dp, kc(ispin), sc, -1.0_dp, new_errors)
349
350 DEALLOCATE (occ)
351
352 ELSE
353
354 ! KC <- K*C
355 CALL cp_fm_symm("L", "U", nao, homo, maxocc, parameters, c, 0.0_dp, kc(ispin))
356
357 IF (PRESENT(s_matrix)) THEN
358 ! I guess that this copy can be avoided for LSD
359 CALL copy_dbcsr_to_fm(s_matrix(1)%matrix, new_errors)
360 ! sc <- S*C
361 CALL cp_fm_symm("L", "U", nao, homo, 2.0_dp, new_errors, c, 0.0_dp, sc)
362 ! new_errors <- KC*(SC)^T - (SC)*(KC)^T = K*P*S - S*P*K
363 CALL parallel_gemm("N", "T", nao, nao, homo, 1.0_dp, sc, kc(ispin), 0.0_dp, new_errors)
364 CALL parallel_gemm("N", "T", nao, nao, homo, 1.0_dp, kc(ispin), sc, -1.0_dp, new_errors)
365 ELSE
366 ! new_errors <- KC*(C)^T - C*(KC)^T = K*P - P*K
367 CALL parallel_gemm("N", "T", nao, nao, homo, 1.0_dp, c, kc(ispin), 0.0_dp, new_errors)
368 CALL parallel_gemm("N", "T", nao, nao, homo, 1.0_dp, kc(ispin), c, -1.0_dp, new_errors)
369 END IF
370
371 END IF
372
373 CALL cp_fm_maxabsval(new_errors, tmp)
374 error_max = max(error_max, tmp)
375
376 END DO
377
378 ! Check, if a DIIS step is appropriate
379
380 diis_step = ((diis_buffer%ncall >= my_nmixing) .AND. (delta < eps_diis))
381
382 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%DIIS_INFO", &
383 extension=".scfLog")
384 IF (output_unit > 0) THEN
385 WRITE (unit=output_unit, fmt="(/,T9,A,I4,/,(T9,A,ES12.3))") &
386 "DIIS | Current SCF DIIS buffer size: ", nb, &
387 "DIIS | Maximum SCF DIIS error vector element:", error_max, &
388 "DIIS | Current SCF convergence: ", delta, &
389 "DIIS | Threshold value for a DIIS step: ", eps_diis
390 IF (error_max < eps_diis) THEN
391 WRITE (unit=output_unit, fmt="(T9,A)") &
392 "DIIS | => The SCF DIIS buffer will be updated"
393 ELSE
394 WRITE (unit=output_unit, fmt="(T9,A)") &
395 "DIIS | => No update of the SCF DIIS buffer"
396 END IF
397 IF (diis_step .AND. (error_max < eps_diis)) THEN
398 WRITE (unit=output_unit, fmt="(T9,A,/)") &
399 "DIIS | => A SCF DIIS step will be performed"
400 ELSE
401 WRITE (unit=output_unit, fmt="(T9,A,/)") &
402 "DIIS | => No SCF DIIS step will be performed"
403 END IF
404 END IF
405
406 ! Update the SCF DIIS buffer
407
408 IF (error_max < eps_diis) THEN
409
410 b => diis_buffer%b_matrix
411
412 DO jb = 1, nb
413 b(jb, ib) = 0.0_dp
414 DO ispin = 1, nspin
415 old_errors => diis_buffer%error(jb, ispin)
416 new_errors => diis_buffer%error(ib, ispin)
417 CALL cp_fm_trace(old_errors, new_errors, tmp)
418 b(jb, ib) = b(jb, ib) + tmp
419 END DO
420 b(ib, jb) = b(jb, ib)
421 END DO
422
423 ELSE
424
425 diis_step = .false.
426
427 END IF
428
429 ! Perform DIIS step
430
431 IF (diis_step) THEN
432
433 nb1 = nb + 1
434
435 ALLOCATE (a(nb1, nb1))
436 ALLOCATE (b(nb1, nb1))
437 ALLOCATE (ev(nb1))
438
439 ! Set up the linear DIIS equation system
440
441 b(1:nb, 1:nb) = diis_buffer%b_matrix(1:nb, 1:nb)
442
443 b(1:nb, nb1) = -1.0_dp
444 b(nb1, 1:nb) = -1.0_dp
445 b(nb1, nb1) = 0.0_dp
446
447 ! Solve the linear DIIS equation system
448
449 ev(1:nb1) = 0.0_dp
450 CALL diamat_all(b(1:nb1, 1:nb1), ev(1:nb1))
451
452 a(1:nb1, 1:nb1) = b(1:nb1, 1:nb1)
453
454 eigenvectors_discarded = .false.
455
456 DO jb = 1, nb1
457 IF (abs(ev(jb)) < eigenvalue_threshold) THEN
458 IF (output_unit > 0) THEN
459 IF (.NOT. eigenvectors_discarded) THEN
460 WRITE (unit=output_unit, fmt="(T9,A)") &
461 "DIIS | Checking eigenvalues of the DIIS error matrix"
462 END IF
463 WRITE (unit=message, fmt="(T9,A,I6,A,ES10.1,A,ES10.1)") &
464 "DIIS | Eigenvalue ", jb, " = ", ev(jb), " is smaller than "// &
465 "threshold ", eigenvalue_threshold
466 CALL compress(message)
467 WRITE (unit=output_unit, fmt="(T9,A)") trim(message)
468 eigenvectors_discarded = .true.
469 END IF
470 a(1:nb1, jb) = 0.0_dp
471 ELSE
472 a(1:nb1, jb) = a(1:nb1, jb)/ev(jb)
473 END IF
474 END DO
475
476 IF ((output_unit > 0) .AND. eigenvectors_discarded) THEN
477 WRITE (unit=output_unit, fmt="(T9,A,/)") &
478 "DIIS | The corresponding eigenvectors were discarded"
479 END IF
480
481 ev(1:nb) = matmul(a(1:nb, 1:nb1), b(nb1, 1:nb1))
482
483 ! Update Kohn-Sham matrix
484
485 DO ispin = 1, nspin
486 CALL cp_fm_set_all(kc(ispin), 0.0_dp)
487 DO jb = 1, nb
488 parameters => diis_buffer%param(jb, ispin)
489 CALL cp_fm_scale_and_add(1.0_dp, kc(ispin), -ev(jb), parameters)
490 END DO
491 END DO
492
493 DEALLOCATE (a)
494 DEALLOCATE (b)
495 DEALLOCATE (ev)
496
497 ELSE
498
499 DO ispin = 1, nspin
500 parameters => diis_buffer%param(ib, ispin)
501 CALL cp_fm_to_fm(parameters, kc(ispin))
502 END DO
503
504 END IF
505
506 CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
507 "PRINT%DIIS_INFO")
508
509 CALL timestop(handle)
510
511 END SUBROUTINE qs_diis_b_step
512
513! **************************************************************************************************
514!> \brief clears the buffer
515!> \param diis_buffer the buffer to clear
516!> \par History
517!> 02.2003 created [fawzi]
518!> \author fawzi
519! **************************************************************************************************
520 PURE SUBROUTINE qs_diis_b_clear(diis_buffer)
521
522 TYPE(qs_diis_buffer_type), INTENT(INOUT) :: diis_buffer
523
524 diis_buffer%ncall = 0
525
526 END SUBROUTINE qs_diis_b_clear
527
528! **************************************************************************************************
529!> \brief Update the SCF DIIS buffer in linear scaling SCF (LS-SCF),
530!> and if appropriate does a diis step.
531!> \param diis_buffer ...
532!> \param qs_env ...
533!> \param ls_scf_env ...
534!> \param unit_nr ...
535!> \param iscf ...
536!> \param diis_step ...
537!> \param eps_diis ...
538!> \param nmixing ...
539!> \param s_matrix ...
540!> \param threshold ...
541!> \par History
542!> - Adapted for LS-SCF (10-11-14) from qs_diis_b_step
543!> \author Fredy W. Aquino
544! **************************************************************************************************
545
546 SUBROUTINE qs_diis_b_step_4lscf(diis_buffer, qs_env, ls_scf_env, unit_nr, iscf, &
547 diis_step, eps_diis, nmixing, s_matrix, threshold)
548! Note.- Input: ls_scf_env%matrix_p(ispin) , Density Matrix
549! matrix_ks (from qs_env) , Kohn-Sham Matrix (IN/OUT)
550
551 TYPE(qs_diis_buffer_type_sparse), POINTER :: diis_buffer
552 TYPE(qs_environment_type), POINTER :: qs_env
553 TYPE(ls_scf_env_type) :: ls_scf_env
554 INTEGER, INTENT(IN) :: unit_nr, iscf
555 LOGICAL, INTENT(OUT) :: diis_step
556 REAL(kind=dp), INTENT(IN) :: eps_diis
557 INTEGER, INTENT(IN), OPTIONAL :: nmixing
558 TYPE(dbcsr_type), OPTIONAL :: s_matrix
559 REAL(kind=dp), INTENT(IN) :: threshold
560
561 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_diis_b_step_4lscf'
562 REAL(kind=dp), PARAMETER :: eigenvalue_threshold = 1.0e-12_dp
563
564 INTEGER :: handle, ib, ispin, jb, my_nmixing, nb, &
565 nb1, nspin
566 REAL(kind=dp) :: error_max, tmp
567 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: ev
568 REAL(kind=dp), DIMENSION(:, :), POINTER :: a, b
569 TYPE(cp_logger_type), POINTER :: logger
570 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
571 TYPE(dbcsr_type) :: matrix_kserr_t, matrix_tmp
572 TYPE(dbcsr_type), POINTER :: new_errors, old_errors, parameters
573 TYPE(mp_para_env_type), POINTER :: para_env
574
575 CALL timeset(routinen, handle)
576 IF (ls_scf_env%do_pao) THEN
577 cpabort("LS_SCF%LS_DIIS not compatible with PAO")
578 END IF
579 nspin = ls_scf_env%nspins
580 diis_step = .false.
581 my_nmixing = 2
582 IF (PRESENT(nmixing)) my_nmixing = nmixing
583 NULLIFY (new_errors, old_errors, parameters, a, b)
584 logger => cp_get_default_logger()
585 ! Quick return, if no DIIS is requested
586 IF (diis_buffer%nbuffer < 1) THEN
587 CALL timestop(handle)
588 RETURN
589 END IF
590
591! Getting current Kohn-Sham matrix from qs_env
592 CALL get_qs_env(qs_env, &
593 para_env=para_env, &
594 matrix_ks=matrix_ks)
595 CALL qs_diis_b_check_i_alloc_sparse( &
596 diis_buffer, &
597 ls_scf_env, &
598 nspin)
599 error_max = 0.0_dp
600
601 ib = modulo(diis_buffer%ncall, diis_buffer%nbuffer) + 1
602 diis_buffer%ncall = diis_buffer%ncall + 1
603 nb = min(diis_buffer%ncall, diis_buffer%nbuffer)
604! Create scratch arrays
605 CALL dbcsr_create(matrix_tmp, &
606 template=ls_scf_env%matrix_ks(1), &
607 matrix_type='N')
608 CALL dbcsr_set(matrix_tmp, 0.0_dp) ! reset matrix
609 CALL dbcsr_create(matrix_kserr_t, &
610 template=ls_scf_env%matrix_ks(1), &
611 matrix_type='N')
612 CALL dbcsr_set(matrix_kserr_t, 0.0_dp) ! reset matrix
613
614 DO ispin = 1, nspin ! ------ Loop-ispin----START
615
616 new_errors => diis_buffer%error(ib, ispin)%matrix
617 parameters => diis_buffer%param(ib, ispin)%matrix
618 ! Copy the Kohn-Sham matrix K to the DIIS buffer
619 CALL dbcsr_copy(parameters, & ! out
620 matrix_ks(ispin)%matrix) ! in
621
622 IF (PRESENT(s_matrix)) THEN ! if-s_matrix ---------- START
623! Calculate Kohn-Sham error (non-orthogonal)= K*P*S-(K*P*S)^T
624! matrix_tmp = P*S
625 CALL dbcsr_multiply("N", "N", &
626 1.0_dp, ls_scf_env%matrix_p(ispin), &
627 s_matrix, &
628 0.0_dp, matrix_tmp, &
629 filter_eps=threshold)
630! new_errors= K*P*S
631 CALL dbcsr_multiply("N", "N", &
632 1.0_dp, matrix_ks(ispin)%matrix, &
633 matrix_tmp, &
634 0.0_dp, new_errors, &
635 filter_eps=threshold)
636! matrix_KSerr_t= transpose(K*P*S)
637 CALL dbcsr_transposed(matrix_kserr_t, &
638 new_errors)
639! new_errors=K*P*S-transpose(K*P*S)
640 CALL dbcsr_add(new_errors, &
641 matrix_kserr_t, &
642 1.0_dp, -1.0_dp)
643 ELSE ! if-s_matrix ---------- MID
644! Calculate Kohn-Sham error (orthogonal)= K*P - P*K
645! new_errors=K*P
646 CALL dbcsr_multiply("N", "N", &
647 1.0_dp, matrix_ks(ispin)%matrix, &
648 ls_scf_env%matrix_p(ispin), &
649 0.0_dp, new_errors, &
650 filter_eps=threshold)
651! matrix_KSerr_t= transpose(K*P)
652 CALL dbcsr_transposed(matrix_kserr_t, &
653 new_errors)
654! new_errors=K*P-transpose(K*P)
655 CALL dbcsr_add(new_errors, &
656 matrix_kserr_t, &
657 1.0_dp, -1.0_dp)
658 END IF ! if-s_matrix ---------- END
659
660 tmp = dbcsr_maxabs(new_errors)
661 error_max = max(error_max, tmp)
662
663 END DO ! ------ Loop-ispin----END
664
665 ! Check, if a DIIS step is appropriate
666
667 diis_step = (diis_buffer%ncall >= my_nmixing)
668
669 IF (unit_nr > 0) THEN
670 WRITE (unit_nr, '(A29,I3,A3,4(I3,A1))') &
671 "DIIS: (ncall,nbuffer,ib,nb)=(", iscf, ")=(", &
672 diis_buffer%ncall, ",", diis_buffer%nbuffer, ",", ib, ",", nb, ")"
673 WRITE (unit_nr, '(A57,I3,A3,L1,A1,F10.8,A1,F4.2,A1,L1,A1)') &
674 "DIIS: (diis_step,error_max,eps_diis,error_max<eps_diis)=(", &
675 iscf, ")=(", diis_step, ",", error_max, ",", eps_diis, ",", &
676 (error_max < eps_diis), ")"
677 WRITE (unit_nr, '(A75)') &
678 "DIIS: diis_step=T : Perform DIIS error_max<eps_diis=T : Update DIIS buffer"
679 END IF
680
681 ! Update the SCF DIIS buffer
682 IF (error_max < eps_diis) THEN
683 b => diis_buffer%b_matrix
684 DO jb = 1, nb
685 b(jb, ib) = 0.0_dp
686 DO ispin = 1, nspin
687 old_errors => diis_buffer%error(jb, ispin)%matrix
688 new_errors => diis_buffer%error(ib, ispin)%matrix
689 CALL dbcsr_dot(old_errors, &
690 new_errors, &
691 tmp) ! out : < f_i | f_j >
692 b(jb, ib) = b(jb, ib) + tmp
693 END DO ! end-loop-ispin
694 b(ib, jb) = b(jb, ib)
695 END DO ! end-loop-jb
696 ELSE
697 diis_step = .false.
698 END IF
699
700 ! Perform DIIS step
701 IF (diis_step) THEN
702 nb1 = nb + 1
703 ALLOCATE (a(nb1, nb1))
704 ALLOCATE (b(nb1, nb1))
705 ALLOCATE (ev(nb1))
706 ! Set up the linear DIIS equation system
707 b(1:nb, 1:nb) = diis_buffer%b_matrix(1:nb, 1:nb)
708 b(1:nb, nb1) = -1.0_dp
709 b(nb1, 1:nb) = -1.0_dp
710 b(nb1, nb1) = 0.0_dp
711 ! Solve the linear DIIS equation system
712 CALL diamat_all(b(1:nb1, 1:nb1), ev(1:nb1))
713 a(1:nb1, 1:nb1) = b(1:nb1, 1:nb1)
714 DO jb = 1, nb1
715 IF (abs(ev(jb)) < eigenvalue_threshold) THEN
716 a(1:nb1, jb) = 0.0_dp
717 ELSE
718 a(1:nb1, jb) = a(1:nb1, jb)/ev(jb)
719 END IF
720 END DO ! end-loop-jb
721
722 ev(1:nb) = matmul(a(1:nb, 1:nb1), b(nb1, 1:nb1))
723
724 ! Update Kohn-Sham matrix
725 IF (iscf >= ls_scf_env%iter_ini_diis) THEN ! if-iscf-to-updateKS------ START
726
727 IF (unit_nr > 0) THEN
728 WRITE (unit_nr, '(A40,I3)') 'DIIS: Updating Kohn-Sham matrix at iscf=', iscf
729 END IF
730
731 DO ispin = 1, nspin
732 CALL dbcsr_set(matrix_ks(ispin)%matrix, & ! reset matrix
733 0.0_dp)
734 DO jb = 1, nb
735 parameters => diis_buffer%param(jb, ispin)%matrix
736 CALL dbcsr_add(matrix_ks(ispin)%matrix, parameters, &
737 1.0_dp, -ev(jb))
738 END DO ! end-loop-jb
739 END DO ! end-loop-ispin
740 END IF ! if-iscf-to-updateKS------ END
741
742 DEALLOCATE (a)
743 DEALLOCATE (b)
744 DEALLOCATE (ev)
745
746 ELSE
747 DO ispin = 1, nspin
748 parameters => diis_buffer%param(ib, ispin)%matrix
749 CALL dbcsr_copy(parameters, & ! out
750 matrix_ks(ispin)%matrix) ! in
751 END DO ! end-loop-ispin
752 END IF
753 CALL dbcsr_release(matrix_tmp)
754 CALL dbcsr_release(matrix_kserr_t)
755 CALL timestop(handle)
756
757 END SUBROUTINE qs_diis_b_step_4lscf
758
759! **************************************************************************************************
760!> \brief Allocate and initialize a DIIS buffer with a buffer size of nbuffer.
761!> \param diis_buffer the buffer to initialize
762!> \param ls_scf_env ...
763!> \param nspin ...
764!> \par History
765!> - Adapted from qs_diis_b_check_i_alloc for sparse matrices and
766!> used in LS-SCF module (ls_scf_main) (10-11-14)
767!> \author Fredy W. Aquino
768!> \note
769!> check to allocate matrices only when needed
770! **************************************************************************************************
771
772 SUBROUTINE qs_diis_b_check_i_alloc_sparse(diis_buffer, ls_scf_env, &
773 nspin)
774
775 TYPE(qs_diis_buffer_type_sparse), INTENT(INOUT) :: diis_buffer
776 TYPE(ls_scf_env_type) :: ls_scf_env
777 INTEGER, INTENT(IN) :: nspin
778
779 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_diis_b_check_i_alloc_sparse'
780
781 INTEGER :: handle, ibuffer, ispin, nbuffer
782 TYPE(cp_logger_type), POINTER :: logger
783
784! -------------------------------------------------------------------------
785
786 CALL timeset(routinen, handle)
787
788 logger => cp_get_default_logger()
789
790 nbuffer = diis_buffer%nbuffer
791
792 IF (.NOT. ASSOCIATED(diis_buffer%error)) THEN
793 ALLOCATE (diis_buffer%error(nbuffer, nspin))
794
795 DO ispin = 1, nspin
796 DO ibuffer = 1, nbuffer
797 ALLOCATE (diis_buffer%error(ibuffer, ispin)%matrix)
798
799 CALL dbcsr_create(diis_buffer%error(ibuffer, ispin)%matrix, &
800 template=ls_scf_env%matrix_ks(1), &
801 matrix_type='N')
802 END DO
803 END DO
804 END IF
805
806 IF (.NOT. ASSOCIATED(diis_buffer%param)) THEN
807 ALLOCATE (diis_buffer%param(nbuffer, nspin))
808
809 DO ispin = 1, nspin
810 DO ibuffer = 1, nbuffer
811 ALLOCATE (diis_buffer%param(ibuffer, ispin)%matrix)
812 CALL dbcsr_create(diis_buffer%param(ibuffer, ispin)%matrix, &
813 template=ls_scf_env%matrix_ks(1), &
814 matrix_type='N')
815 END DO
816 END DO
817 END IF
818
819 IF (.NOT. ASSOCIATED(diis_buffer%b_matrix)) THEN
820 ALLOCATE (diis_buffer%b_matrix(nbuffer + 1, nbuffer + 1))
821
822 diis_buffer%b_matrix = 0.0_dp
823 END IF
824
825 CALL timestop(handle)
826
827 END SUBROUTINE qs_diis_b_check_i_alloc_sparse
828
829! **************************************************************************************************
830!> \brief clears the DIIS buffer in LS-SCF calculation
831!> \param diis_buffer the buffer to clear
832!> \par History
833!> 10-11-14 created [FA] modified from qs_diis_b_clear
834!> \author Fredy W. Aquino
835! **************************************************************************************************
836
837 PURE SUBROUTINE qs_diis_b_clear_sparse(diis_buffer)
838
839 TYPE(qs_diis_buffer_type_sparse), INTENT(INOUT) :: diis_buffer
840
841 diis_buffer%ncall = 0
842
843 END SUBROUTINE qs_diis_b_clear_sparse
844
845! **************************************************************************************************
846!> \brief Allocates an SCF DIIS buffer for LS-SCF calculation
847!> \param diis_buffer the buffer to create
848!> \param nbuffer ...
849!> \par History
850!> 10-11-14 created [FA] modified from qs_diis_b_create
851!> \author Fredy W. Aquino
852! **************************************************************************************************
853 PURE SUBROUTINE qs_diis_b_create_sparse(diis_buffer, nbuffer)
854
855 TYPE(qs_diis_buffer_type_sparse), INTENT(OUT) :: diis_buffer
856 INTEGER, INTENT(in) :: nbuffer
857
858 NULLIFY (diis_buffer%b_matrix)
859 NULLIFY (diis_buffer%error)
860 NULLIFY (diis_buffer%param)
861 diis_buffer%nbuffer = nbuffer
862 diis_buffer%ncall = 0
863
864 END SUBROUTINE qs_diis_b_create_sparse
865
866! **************************************************************************************************
867!> \brief Allocates an SCF DIIS buffer for k-points
868!> \param diis_buffer the buffer to create
869!> \param nbuffer ...
870! **************************************************************************************************
871 SUBROUTINE qs_diis_b_create_kp(diis_buffer, nbuffer)
872
873 TYPE(qs_diis_buffer_type_kp), INTENT(OUT) :: diis_buffer
874 INTEGER, INTENT(in) :: nbuffer
875
876 NULLIFY (diis_buffer%b_matrix)
877 NULLIFY (diis_buffer%error)
878 NULLIFY (diis_buffer%param)
879 NULLIFY (diis_buffer%smat)
880 diis_buffer%nbuffer = nbuffer
881 diis_buffer%ncall = 0
882
883 END SUBROUTINE qs_diis_b_create_kp
884
885! **************************************************************************************************
886!> \brief Allocate and initialize a DIIS buffer for nao*nao parameter
887!> variables and with a buffer size of nbuffer, in the k-point case
888!> \param diis_buffer the buffer to initialize
889!> \param matrix_struct the structure for the matrix of the buffer note: this is in the kp subgroup
890!> \param nspin ...
891!> \param nkp ...
892!> \param scf_section ...
893! **************************************************************************************************
894 SUBROUTINE qs_diis_b_check_i_alloc_kp(diis_buffer, matrix_struct, nspin, nkp, scf_section)
895
896 TYPE(qs_diis_buffer_type_kp), INTENT(INOUT) :: diis_buffer
897 TYPE(cp_fm_struct_type), POINTER :: matrix_struct
898 INTEGER, INTENT(IN) :: nspin, nkp
899 TYPE(section_vals_type), POINTER :: scf_section
900
901 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_diis_b_check_i_alloc_kp'
902
903 INTEGER :: handle, ibuffer, ikp, ispin, nbuffer, &
904 output_unit
905 TYPE(cp_logger_type), POINTER :: logger
906
907! -------------------------------------------------------------------------
908
909 CALL timeset(routinen, handle)
910
911 logger => cp_get_default_logger()
912
913 nbuffer = diis_buffer%nbuffer
914
915 IF (.NOT. ASSOCIATED(diis_buffer%error)) THEN
916 ALLOCATE (diis_buffer%error(nbuffer, nspin, nkp))
917
918 DO ikp = 1, nkp
919 DO ispin = 1, nspin
920 DO ibuffer = 1, nbuffer
921 CALL cp_cfm_create(diis_buffer%error(ibuffer, ispin, ikp), &
922 name="qs_diis_b%error("// &
923 trim(adjustl(cp_to_string(ibuffer)))//","// &
924 trim(adjustl(cp_to_string(ibuffer)))//")", &
925 matrix_struct=matrix_struct)
926 END DO
927 END DO
928 END DO
929 END IF
930
931 IF (.NOT. ASSOCIATED(diis_buffer%param)) THEN
932 ALLOCATE (diis_buffer%param(nbuffer, nspin, nkp))
933
934 DO ikp = 1, nkp
935 DO ispin = 1, nspin
936 DO ibuffer = 1, nbuffer
937 CALL cp_cfm_create(diis_buffer%param(ibuffer, ispin, ikp), &
938 name="qs_diis_b%param("// &
939 trim(adjustl(cp_to_string(ibuffer)))//","// &
940 trim(adjustl(cp_to_string(ibuffer)))//")", &
941 matrix_struct=matrix_struct)
942 END DO
943 END DO
944 END DO
945 END IF
946
947 IF (.NOT. ASSOCIATED(diis_buffer%smat)) THEN
948 ALLOCATE (diis_buffer%smat(nkp))
949 DO ikp = 1, nkp
950 CALL cp_cfm_create(diis_buffer%smat(ikp), &
951 name="kp_cfm_smat("// &
952 trim(adjustl(cp_to_string(ibuffer)))//","// &
953 trim(adjustl(cp_to_string(ibuffer)))//")", &
954 matrix_struct=matrix_struct)
955 END DO
956 END IF
957
958 IF (.NOT. ASSOCIATED(diis_buffer%b_matrix)) THEN
959 ALLOCATE (diis_buffer%b_matrix(nbuffer + 1, nbuffer + 1))
960 diis_buffer%b_matrix = 0.0_dp
961 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%DIIS_INFO", &
962 extension=".scfLog")
963 IF (output_unit > 0) THEN
964 WRITE (unit=output_unit, fmt="(/,T9,A)") &
965 "DIIS | The SCF DIIS buffer was allocated and initialized"
966 END IF
967 CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
968 "PRINT%DIIS_INFO")
969 END IF
970
971 CALL timestop(handle)
972
973 END SUBROUTINE qs_diis_b_check_i_alloc_kp
974
975! **************************************************************************************************
976!> \brief clears the buffer
977!> \param diis_buffer the buffer to clear
978! **************************************************************************************************
979 PURE SUBROUTINE qs_diis_b_clear_kp(diis_buffer)
980
981 TYPE(qs_diis_buffer_type_kp), INTENT(INOUT) :: diis_buffer
982
983 diis_buffer%ncall = 0
984
985 END SUBROUTINE qs_diis_b_clear_kp
986
987! **************************************************************************************************
988!> \brief Update info about the current buffer step ib and the current number of buffers nb
989!> \param diis_buffer ...
990!> \param ib ...
991!> \param nb ...
992! **************************************************************************************************
993 SUBROUTINE qs_diis_b_info_kp(diis_buffer, ib, nb)
994 TYPE(qs_diis_buffer_type_kp), POINTER :: diis_buffer
995 INTEGER, INTENT(OUT) :: ib, nb
996
997 ib = modulo(diis_buffer%ncall, diis_buffer%nbuffer) + 1
998 diis_buffer%ncall = diis_buffer%ncall + 1
999 nb = min(diis_buffer%ncall, diis_buffer%nbuffer)
1000
1001 END SUBROUTINE qs_diis_b_info_kp
1002
1003! **************************************************************************************************
1004!> \brief Calculate and store the error for a given k-point
1005!> \param diis_buffer ...
1006!> \param ib ...
1007!> \param mos ...
1008!> \param kc ...
1009!> \param sc ...
1010!> \param ispin ...
1011!> \param ikp ...
1012!> \param nkp_local ...
1013!> \param scf_section ...
1014!> \param real_wfn ...
1015!> \note We assume that we always have an overlap matrix.
1016!> TODO: do we need to pass the kp weight for the back Fourier transform?
1017! **************************************************************************************************
1018 SUBROUTINE qs_diis_b_calc_err_kp(diis_buffer, ib, mos, kc, sc, ispin, ikp, nkp_local, scf_section, &
1019 real_wfn)
1020 TYPE(qs_diis_buffer_type_kp), POINTER :: diis_buffer
1021 INTEGER, INTENT(IN) :: ib
1022 TYPE(mo_set_type), DIMENSION(:, :), POINTER :: mos
1023 TYPE(cp_cfm_type), INTENT(INOUT) :: kc, sc
1024 INTEGER, INTENT(IN) :: ispin, ikp, nkp_local
1025 TYPE(section_vals_type), POINTER :: scf_section
1026 LOGICAL, INTENT(IN), OPTIONAL :: real_wfn
1027
1028 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_diis_b_calc_err_kp'
1029
1030 INTEGER :: handle, homo, nao, nmo, nspin
1031 LOGICAL :: my_real_wfn
1032 REAL(dp) :: maxocc
1033 TYPE(cp_cfm_type) :: cmos
1034 TYPE(cp_cfm_type), POINTER :: new_errors, parameters, smat
1035 TYPE(cp_fm_struct_type), POINTER :: matrix_struct
1036 TYPE(cp_fm_type), POINTER :: imos, rmos
1037
1038 NULLIFY (matrix_struct, imos, rmos, parameters, new_errors, smat)
1039
1040 CALL timeset(routinen, handle)
1041 my_real_wfn = .false.
1042 IF (PRESENT(real_wfn)) my_real_wfn = real_wfn
1043
1044 !Calculate the error for this given k-point, store the KS matrix as well as the ovlp matrix
1045 !All of this happens within the kp subgroups
1046
1047 ! Quick return, if no DIIS is requested
1048 IF (diis_buffer%nbuffer < 1) THEN
1049 CALL timestop(handle)
1050 RETURN
1051 END IF
1052 nspin = SIZE(mos, 2)
1053
1054 CALL cp_cfm_get_info(kc, matrix_struct=matrix_struct)
1055 CALL qs_diis_b_check_i_alloc_kp(diis_buffer, &
1056 matrix_struct=matrix_struct, &
1057 nspin=nspin, nkp=nkp_local, &
1058 scf_section=scf_section)
1059
1060 !We calculate: e(ikp) = F(ikp)*P(ikp)*S(ikp) - S(ikp)*P(ikp)*F(ikp)
1061 CALL get_mo_set(mos(1, ispin), nao=nao, nmo=nmo, homo=homo, mo_coeff=rmos, maxocc=maxocc)
1062 NULLIFY (matrix_struct)
1063 CALL cp_fm_get_info(rmos, matrix_struct=matrix_struct)
1064 CALL cp_cfm_create(cmos, matrix_struct)
1065 IF (my_real_wfn) THEN
1066 CALL cp_cfm_scale_and_add_fm(cmplx(0.0_dp, kind=dp), cmos, &
1067 cmplx(1.0_dp, kind=dp), rmos)
1068 ELSE
1069 CALL get_mo_set(mos(2, ispin), mo_coeff=imos)
1070 CALL cp_fm_to_cfm(rmos, imos, cmos)
1071 END IF
1072
1073 new_errors => diis_buffer%error(ib, ispin, ikp)
1074 parameters => diis_buffer%param(ib, ispin, ikp)
1075 smat => diis_buffer%smat(ikp)
1076
1077 !copy the KS and overlap matrices to the DIIS buffer
1078 CALL cp_cfm_to_cfm(kc, parameters)
1079 CALL cp_cfm_to_cfm(sc, smat)
1080
1081 ! KC <- K*C
1082 CALL parallel_gemm("N", "N", nao, homo, nao, cmplx(maxocc, kind=dp), parameters, cmos, (0.0_dp, 0.0_dp), kc)
1083 ! SC <- S*C
1084 CALL parallel_gemm("N", "N", nao, homo, nao, (2.0_dp, 0.0_dp), smat, cmos, (0.0_dp, 0.0_dp), sc)
1085
1086 ! new_errors <- KC*(SC)^T - (SC)*(KC)^T = K*P*S - S*P*K
1087 CALL parallel_gemm("N", "T", nao, nao, homo, (1.0_dp, 0.0_dp), sc, kc, (0.0_dp, 0.0_dp), new_errors)
1088 CALL parallel_gemm("N", "T", nao, nao, homo, (1.0_dp, 0.0_dp), kc, sc, (-1.0_dp, 0.0_dp), new_errors)
1089
1090 !clean-up
1091 CALL cp_cfm_release(cmos)
1092
1093 CALL timestop(handle)
1094
1095 END SUBROUTINE qs_diis_b_calc_err_kp
1096
1097! **************************************************************************************************
1098!> \brief Update the SCF DIIS buffer, and if appropriate does a diis step, for k-points
1099!> \param diis_buffer ...
1100!> \param coeffs ...
1101!> \param ib ...
1102!> \param nb ...
1103!> \param delta ...
1104!> \param error_max ...
1105!> \param diis_step ...
1106!> \param eps_diis ...
1107!> \param nspin ...
1108!> \param nkp ...
1109!> \param nkp_local ...
1110!> \param nmixing ...
1111!> \param scf_section ...
1112!> \param para_env_inter_kp communicator connecting the k-point groups
1113! **************************************************************************************************
1114 SUBROUTINE qs_diis_b_step_kp(diis_buffer, coeffs, ib, nb, delta, error_max, diis_step, eps_diis, &
1115 nspin, nkp, nkp_local, nmixing, scf_section, para_env_inter_kp)
1116
1117 TYPE(qs_diis_buffer_type_kp), POINTER :: diis_buffer
1118 COMPLEX(KIND=dp), DIMENSION(:), INTENT(INOUT) :: coeffs
1119 INTEGER, INTENT(IN) :: ib, nb
1120 REAL(kind=dp), INTENT(IN) :: delta
1121 REAL(kind=dp), INTENT(OUT) :: error_max
1122 LOGICAL, INTENT(OUT) :: diis_step
1123 REAL(kind=dp), INTENT(IN) :: eps_diis
1124 INTEGER, INTENT(IN) :: nspin, nkp, nkp_local
1125 INTEGER, INTENT(IN), OPTIONAL :: nmixing
1126 TYPE(section_vals_type), POINTER :: scf_section
1127 TYPE(mp_para_env_type), POINTER :: para_env_inter_kp
1128
1129 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_diis_b_step_kp'
1130 REAL(kind=dp), PARAMETER :: eigenvalue_threshold = 1.0e-12_dp
1131
1132 CHARACTER(LEN=2*default_string_length) :: message
1133 COMPLEX(KIND=dp) :: tmp
1134 COMPLEX(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: a, b
1135 INTEGER :: handle, ikp, ispin, jb, my_nmixing, nb1, &
1136 output_unit
1137 LOGICAL :: eigenvectors_discarded
1138 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: ev
1139 TYPE(cp_cfm_type) :: old_errors
1140 TYPE(cp_cfm_type), POINTER :: new_errors
1141 TYPE(cp_fm_struct_type), POINTER :: matrix_struct
1142 TYPE(cp_fm_type) :: ierr, rerr
1143 TYPE(cp_logger_type), POINTER :: logger
1144
1145 NULLIFY (matrix_struct, new_errors, logger)
1146
1147 CALL timeset(routinen, handle)
1148
1149 diis_step = .false.
1150
1151 my_nmixing = 2
1152 IF (PRESENT(nmixing)) my_nmixing = nmixing
1153
1154 logger => cp_get_default_logger()
1155
1156 ! Quick return, if no DIIS is requested
1157 IF (diis_buffer%nbuffer < 1) THEN
1158 CALL timestop(handle)
1159 RETURN
1160 END IF
1161
1162 ! Check, if a DIIS step is appropriate
1163 diis_step = ((diis_buffer%ncall >= my_nmixing) .AND. (delta < eps_diis))
1164
1165 ! Calculate the DIIS buffer, and update it if max_error < eps_diis
1166 CALL cp_cfm_get_info(diis_buffer%error(ib, 1, 1), matrix_struct=matrix_struct)
1167 CALL cp_fm_create(ierr, matrix_struct)
1168 CALL cp_fm_create(rerr, matrix_struct)
1169 CALL cp_cfm_create(old_errors, matrix_struct)
1170 ALLOCATE (b(nb, nb))
1171 b = 0.0_dp
1172 DO jb = 1, nb
1173 DO ikp = 1, nkp_local
1174 DO ispin = 1, nspin
1175 new_errors => diis_buffer%error(ib, ispin, ikp)
1176 CALL cp_cfm_to_fm(diis_buffer%error(jb, ispin, ikp), rerr, ierr)
1177 CALL cp_fm_scale(-1.0_dp, ierr)
1178 CALL cp_fm_to_cfm(rerr, ierr, old_errors)
1179 CALL cp_cfm_trace(old_errors, new_errors, tmp)
1180 b(jb, ib) = b(jb, ib) + 1.0_dp/real(nkp, dp)*tmp
1181 END DO
1182 END DO
1183 b(ib, jb) = conjg(b(jb, ib))
1184 END DO
1185 CALL cp_fm_release(ierr)
1186 CALL cp_fm_release(rerr)
1187 CALL cp_cfm_release(old_errors)
1188 ! cp_cfm_trace has already reduced each trace over the ranks of its
1189 ! k-point group. Reduce the group contributions only once, over the
1190 ! communicator that connects the k-point groups.
1191 CALL para_env_inter_kp%sum(b)
1192
1193 error_max = sqrt(real(b(ib, ib))**2 + aimag(b(ib, ib))**2)
1194
1195 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%DIIS_INFO", &
1196 extension=".scfLog")
1197 IF (output_unit > 0) THEN
1198 WRITE (unit=output_unit, fmt="(/,T9,A,I4,/,(T9,A,ES12.3))") &
1199 "DIIS | Current SCF DIIS buffer size: ", nb, &
1200 "DIIS | Maximum SCF DIIS error at last step: ", error_max, &
1201 "DIIS | Current SCF convergence: ", delta, &
1202 "DIIS | Threshold value for a DIIS step: ", eps_diis
1203 IF (error_max < eps_diis) THEN
1204 WRITE (unit=output_unit, fmt="(T9,A)") &
1205 "DIIS | => The SCF DIIS buffer will be updated"
1206 ELSE
1207 WRITE (unit=output_unit, fmt="(T9,A)") &
1208 "DIIS | => No update of the SCF DIIS buffer"
1209 END IF
1210 IF (diis_step .AND. (error_max < eps_diis)) THEN
1211 WRITE (unit=output_unit, fmt="(T9,A,/)") &
1212 "DIIS | => A SCF DIIS step will be performed"
1213 ELSE
1214 WRITE (unit=output_unit, fmt="(T9,A,/)") &
1215 "DIIS | => No SCF DIIS step will be performed"
1216 END IF
1217 END IF
1218
1219 ! Update the SCF DIIS buffer
1220 IF (error_max < eps_diis) THEN
1221 DO jb = 1, nb
1222 diis_buffer%b_matrix(ib, jb) = b(ib, jb)
1223 diis_buffer%b_matrix(jb, ib) = b(jb, ib)
1224 END DO
1225 ELSE
1226
1227 diis_step = .false.
1228 END IF
1229 DEALLOCATE (b)
1230
1231 ! Perform DIIS step
1232 IF (diis_step) THEN
1233
1234 nb1 = nb + 1
1235
1236 ALLOCATE (a(nb1, nb1))
1237 ALLOCATE (b(nb1, nb1))
1238 ALLOCATE (ev(nb1))
1239
1240 ! Set up the linear DIIS equation system
1241 b(1:nb, 1:nb) = diis_buffer%b_matrix(1:nb, 1:nb)
1242
1243 b(1:nb, nb1) = -1.0_dp
1244 b(nb1, 1:nb) = -1.0_dp
1245 b(nb1, nb1) = 0.0_dp
1246
1247 ! Solve the linear DIIS equation system
1248 ev(1:nb1) = 0.0_dp !eigenvalues
1249 a(1:nb1, 1:nb1) = 0.0_dp !eigenvectors
1250 CALL diag_complex(b(1:nb1, 1:nb1), a(1:nb1, 1:nb1), ev(1:nb1))
1251 b(1:nb1, 1:nb1) = a(1:nb1, 1:nb1)
1252
1253 eigenvectors_discarded = .false.
1254
1255 DO jb = 1, nb1
1256 IF (abs(ev(jb)) < eigenvalue_threshold) THEN
1257 IF (output_unit > 0) THEN
1258 IF (.NOT. eigenvectors_discarded) THEN
1259 WRITE (unit=output_unit, fmt="(T9,A)") &
1260 "DIIS | Checking eigenvalues of the DIIS error matrix"
1261 END IF
1262 WRITE (unit=message, fmt="(T9,A,I6,A,ES10.1,A,ES10.1)") &
1263 "DIIS | Eigenvalue ", jb, " = ", ev(jb), " is smaller than "// &
1264 "threshold ", eigenvalue_threshold
1265 CALL compress(message)
1266 WRITE (unit=output_unit, fmt="(T9,A)") trim(message)
1267 eigenvectors_discarded = .true.
1268 END IF
1269 a(1:nb1, jb) = 0.0_dp
1270 ELSE
1271 a(1:nb1, jb) = a(1:nb1, jb)/ev(jb)
1272 END IF
1273 END DO
1274
1275 IF ((output_unit > 0) .AND. eigenvectors_discarded) THEN
1276 WRITE (unit=output_unit, fmt="(T9,A,/)") &
1277 "DIIS | The corresponding eigenvectors were discarded"
1278 END IF
1279
1280 coeffs(1:nb) = -matmul(a(1:nb, 1:nb1), conjg(b(nb1, 1:nb1)))
1281 ELSE
1282
1283 coeffs(:) = 0.0_dp
1284 coeffs(ib) = 1.0_dp
1285 END IF
1286
1287 CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
1288 "PRINT%DIIS_INFO")
1289
1290 CALL timestop(handle)
1291
1292 END SUBROUTINE qs_diis_b_step_kp
1293END MODULE qs_diis
modulo
static GRID_HOST_DEVICE int modulo(int a, int m)
Equivalent of Fortran's MODULO, which always return a positive number. https://gcc....
Definition grid_common.h:125
cp_cfm_types::cp_cfm_to_cfm
Definition cp_cfm_types.F:56
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:194
cp_fm_basic_linalg::cp_fm_trace
Definition cp_fm_basic_linalg.F:78
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
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:39
cp_cfm_basic_linalg
Basic linear algebra operations for complex full matrices.
Definition cp_cfm_basic_linalg.F:16
cp_cfm_basic_linalg::cp_cfm_scale_and_add_fm
subroutine, public cp_cfm_scale_and_add_fm(alpha, matrix_a, beta, matrix_b)
Scale and add two BLACS matrices (a = alpha*a + beta*b). where b is a real matrix (adapted from cp_cf...
Definition cp_cfm_basic_linalg.F:351
cp_cfm_basic_linalg::cp_cfm_trace
subroutine, public cp_cfm_trace(matrix_a, matrix_b, trace)
Returns the trace of matrix_a^T matrix_b, i.e sum_{i,j}(matrix_a(i,j)*matrix_b(i,j)) .
Definition cp_cfm_basic_linalg.F:908
cp_cfm_types
Represents a complex full matrix distributed on many processors.
Definition cp_cfm_types.F:12
cp_cfm_types::cp_cfm_release
subroutine, public cp_cfm_release(matrix)
Releases a full matrix.
Definition cp_cfm_types.F:182
cp_cfm_types::cp_fm_to_cfm
subroutine, public cp_fm_to_cfm(msourcer, msourcei, mtarget)
Construct a complex full matrix by taking its real and imaginary parts from two separate real-value f...
Definition cp_cfm_types.F:844
cp_cfm_types::cp_cfm_create
subroutine, public cp_cfm_create(matrix, matrix_struct, name, nrow, ncol, set_zero)
Creates a new full matrix with the given structure.
Definition cp_cfm_types.F:125
cp_cfm_types::cp_cfm_get_info
subroutine, public cp_cfm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, matrix_struct, para_env)
Returns information about a full matrix.
Definition cp_cfm_types.F:631
cp_cfm_types::cp_cfm_to_fm
subroutine, public cp_cfm_to_fm(msource, mtargetr, mtargeti)
Copy real and imaginary parts of a complex full matrix into separate real-value full matrices.
Definition cp_cfm_types.F:792
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_transposed
subroutine, public dbcsr_transposed(transposed, normal, shallow_data_copy, transpose_distribution, use_distribution)
...
Definition cp_dbcsr_api.F:1242
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_api::dbcsr_multiply
subroutine, public dbcsr_multiply(transa, transb, alpha, matrix_a, matrix_b, beta, matrix_c, first_row, last_row, first_column, last_column, first_k, last_k, retain_sparsity, filter_eps, flop)
...
Definition cp_dbcsr_api.F:1096
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1204
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1142
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:254
cp_dbcsr_contrib
Definition cp_dbcsr_contrib.F:8
cp_dbcsr_contrib::dbcsr_maxabs
real(dp) function, public dbcsr_maxabs(matrix)
Compute the maxabs norm of a dbcsr matrix.
Definition cp_dbcsr_contrib.F:94
cp_dbcsr_contrib::dbcsr_dot
subroutine, public dbcsr_dot(matrix_a, matrix_b, trace)
Computes the dot product of two matrices, also known as the trace of their matrix product.
Definition cp_dbcsr_contrib.F:367
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:212
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_basic_linalg::cp_fm_scale_and_add
subroutine, public cp_fm_scale_and_add(alpha, matrix_a, beta, matrix_b)
calc A <- alpha*A + beta*B optimized for alpha == 1.0 (just add beta*B) and beta == 0....
Definition cp_fm_basic_linalg.F:170
cp_fm_basic_linalg::cp_fm_scale
subroutine, public cp_fm_scale(alpha, matrix_a)
scales a matrix matrix_a = alpha * matrix_b
Definition cp_fm_basic_linalg.F:1502
cp_fm_basic_linalg::cp_fm_symm
subroutine, public cp_fm_symm(side, uplo, m, n, alpha, matrix_a, matrix_b, beta, matrix_c)
computes matrix_c = beta * matrix_c + alpha * matrix_a * matrix_b computes matrix_c = beta * matrix_c...
Definition cp_fm_basic_linalg.F:568
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
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_maxabsval
subroutine, public cp_fm_maxabsval(matrix, a_max, ir_max, ic_max)
find the maximum absolute value of the matrix element maxval(abs(matrix))
Definition cp_fm_types.F:1086
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_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_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_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
dm_ls_scf_types
Types needed for a linear scaling quickstep SCF run based on the density matrix.
Definition dm_ls_scf_types.F:15
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
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
mathlib
Collection of simple mathematical functions and subroutines.
Definition mathlib.F:15
mathlib::diag_complex
subroutine, public diag_complex(matrix, eigenvectors, eigenvalues)
Diagonalizes a local complex Hermitian matrix using LAPACK. Based on cp_cfm_heevd.
Definition mathlib.F:1878
mathlib::diamat_all
subroutine, public diamat_all(a, eigval, dac)
Diagonalize the symmetric n by n matrix a using the LAPACK library. Only the upper triangle of matrix...
Definition mathlib.F:381
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
qs_diis_types
buffer for the diis of the scf
Definition qs_diis_types.F:14
qs_diis
Apply the direct inversion in the iterative subspace (DIIS) of Pulay in the framework of an SCF itera...
Definition qs_diis.F:21
qs_diis::qs_diis_b_info_kp
subroutine, public qs_diis_b_info_kp(diis_buffer, ib, nb)
Update info about the current buffer step ib and the current number of buffers nb.
Definition qs_diis.F:994
qs_diis::qs_diis_b_create_sparse
pure subroutine, public qs_diis_b_create_sparse(diis_buffer, nbuffer)
Allocates an SCF DIIS buffer for LS-SCF calculation.
Definition qs_diis.F:854
qs_diis::qs_diis_b_clear
pure subroutine, public qs_diis_b_clear(diis_buffer)
clears the buffer
Definition qs_diis.F:521
qs_diis::qs_diis_b_step_kp
subroutine, public qs_diis_b_step_kp(diis_buffer, coeffs, ib, nb, delta, error_max, diis_step, eps_diis, nspin, nkp, nkp_local, nmixing, scf_section, para_env_inter_kp)
Update the SCF DIIS buffer, and if appropriate does a diis step, for k-points.
Definition qs_diis.F:1116
qs_diis::qs_diis_b_create
subroutine, public qs_diis_b_create(diis_buffer, nbuffer)
Allocates an SCF DIIS buffer.
Definition qs_diis.F:105
qs_diis::qs_diis_b_step_4lscf
subroutine, public qs_diis_b_step_4lscf(diis_buffer, qs_env, ls_scf_env, unit_nr, iscf, diis_step, eps_diis, nmixing, s_matrix, threshold)
Update the SCF DIIS buffer in linear scaling SCF (LS-SCF), and if appropriate does a diis step.
Definition qs_diis.F:548
qs_diis::qs_diis_b_create_kp
subroutine, public qs_diis_b_create_kp(diis_buffer, nbuffer)
Allocates an SCF DIIS buffer for k-points.
Definition qs_diis.F:872
qs_diis::qs_diis_b_step
subroutine, public qs_diis_b_step(diis_buffer, mo_array, kc, sc, delta, error_max, diis_step, eps_diis, nmixing, s_matrix, scf_section, roks)
Update the SCF DIIS buffer, and if appropriate does a diis step.
Definition qs_diis.F:232
qs_diis::qs_diis_b_clear_sparse
pure subroutine, public qs_diis_b_clear_sparse(diis_buffer)
clears the DIIS buffer in LS-SCF calculation
Definition qs_diis.F:838
qs_diis::qs_diis_b_clear_kp
pure subroutine, public qs_diis_b_clear_kp(diis_buffer)
clears the buffer
Definition qs_diis.F:980
qs_diis::qs_diis_b_check_i_alloc_kp
subroutine, public qs_diis_b_check_i_alloc_kp(diis_buffer, matrix_struct, nspin, nkp, scf_section)
Allocate and initialize a DIIS buffer for nao*nao parameter variables and with a buffer size of nbuff...
Definition qs_diis.F:895
qs_diis::qs_diis_b_calc_err_kp
subroutine, public qs_diis_b_calc_err_kp(diis_buffer, ib, mos, kc, sc, ispin, ikp, nkp_local, scf_section, real_wfn)
Calculate and store the error for a given k-point.
Definition qs_diis.F:1020
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:539
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:401
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
string_utilities::compress
subroutine, public compress(string, full)
Eliminate multiple space characters in a string. If full is .TRUE., then all spaces are eliminated.
Definition string_utilities.F:3191
cp_cfm_types::cp_cfm_type
Represent a complex full matrix.
Definition cp_cfm_types.F:69
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
dm_ls_scf_types::ls_scf_env_type
Definition dm_ls_scf_types.F:88
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:767
qs_diis_types::qs_diis_buffer_type_kp
build arrau of pointers to diis buffers in the k-point (complex full matrices) case
Definition qs_diis_types.F:88
qs_diis_types::qs_diis_buffer_type_sparse
build array of pointers to diis buffers for sparse matrix case
Definition qs_diis_types.F:69
qs_diis_types::qs_diis_buffer_type
keeps a buffer with the previous values of s,p,k
Definition qs_diis_types.F:43
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:222
qs_mo_types::mo_set_type
Definition qs_mo_types.F:47