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qs_diis.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief 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_trace
23 USE cp_cfm_types, ONLY: cp_cfm_create,&
24 cp_cfm_get_info,&
25 cp_cfm_release,&
26 cp_cfm_to_cfm,&
27 cp_cfm_to_fm,&
28 cp_cfm_type,&
29 cp_fm_to_cfm
30 USE cp_dbcsr_api, ONLY: &
31 dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_multiply, dbcsr_p_type, dbcsr_release, &
32 dbcsr_set, dbcsr_transposed, dbcsr_type
33 USE cp_dbcsr_contrib, ONLY: dbcsr_dot,&
34 dbcsr_maxabs
35 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm
36 USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale,&
37 cp_fm_scale,&
38 cp_fm_scale_and_add,&
39 cp_fm_symm,&
40 cp_fm_trace
41 USE cp_fm_struct, ONLY: cp_fm_struct_type
42 USE cp_fm_types, ONLY: cp_fm_create,&
43 cp_fm_get_info,&
44 cp_fm_maxabsval,&
45 cp_fm_release,&
46 cp_fm_set_all,&
47 cp_fm_to_fm,&
48 cp_fm_type
49 USE cp_log_handling, ONLY: cp_get_default_logger,&
50 cp_logger_type,&
51 cp_to_string
52 USE cp_output_handling, ONLY: cp_print_key_finished_output,&
53 cp_print_key_unit_nr
54 USE dm_ls_scf_types, ONLY: ls_scf_env_type
55 USE input_section_types, ONLY: section_vals_type
56 USE kinds, ONLY: default_string_length,&
57 dp
58 USE mathlib, ONLY: diag_complex,&
59 diamat_all
60 USE message_passing, ONLY: mp_para_env_type
61 USE parallel_gemm_api, ONLY: parallel_gemm
62 USE qs_diis_types, ONLY: qs_diis_buffer_type,&
63 qs_diis_buffer_type_kp,&
64 qs_diis_buffer_type_sparse
65 USE qs_environment_types, ONLY: get_qs_env,&
66 qs_environment_type
67 USE qs_mo_types, ONLY: get_mo_set,&
68 mo_set_type
69 USE string_utilities, ONLY: compress
70#include "./base/base_uses.f90"
71
72 IMPLICIT NONE
73
74 PRIVATE
75
76 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_diis'
77
78 ! Public subroutines
79
80 PUBLIC :: qs_diis_b_clear, &
81 qs_diis_b_create, &
82 qs_diis_b_step
83 PUBLIC :: qs_diis_b_clear_sparse, &
84 qs_diis_b_create_sparse, &
85 qs_diis_b_step_4lscf
86 PUBLIC :: qs_diis_b_clear_kp, &
87 qs_diis_b_create_kp, &
88 qs_diis_b_step_kp, &
89 qs_diis_b_calc_err_kp, &
90 qs_diis_b_info_kp
91
92CONTAINS
93
94! **************************************************************************************************
95!> \brief Allocates an SCF DIIS buffer
96!> \param diis_buffer the buffer to create
97!> \param nbuffer ...
98!> \par History
99!> 02.2003 created [fawzi]
100!> \author fawzi
101! **************************************************************************************************
102 SUBROUTINE qs_diis_b_create(diis_buffer, nbuffer)
103
104 TYPE(qs_diis_buffer_type), INTENT(OUT) :: diis_buffer
105 INTEGER, INTENT(in) :: nbuffer
106
107 CHARACTER(len=*), PARAMETER :: routinen = 'qs_diis_b_create'
108
109 INTEGER :: handle
110
111! -------------------------------------------------------------------------
112
113 CALL timeset(routinen, handle)
114
115 NULLIFY (diis_buffer%b_matrix)
116 NULLIFY (diis_buffer%error)
117 NULLIFY (diis_buffer%param)
118 diis_buffer%nbuffer = nbuffer
119 diis_buffer%ncall = 0
120
121 CALL timestop(handle)
122
123 END SUBROUTINE qs_diis_b_create
124
125! **************************************************************************************************
126!> \brief Allocate and initialize a DIIS buffer for nao*nao parameter
127!> variables and with a buffer size of nbuffer.
128!> \param diis_buffer the buffer to initialize
129!> \param matrix_struct the structure for the matrix of the buffer
130!> \param nspin ...
131!> \param scf_section ...
132!> \par History
133!> - Creation (07.05.2001, Matthias Krack)
134!> - Changed to BLACS matrix usage (08.06.2001,MK)
135!> - DIIS for ROKS (05.04.06,MK)
136!> \author Matthias Krack
137!> \note
138!> check to allocate matrixes only when needed, using a linked list?
139! **************************************************************************************************
140 SUBROUTINE qs_diis_b_check_i_alloc(diis_buffer, matrix_struct, nspin, &
141 scf_section)
142
143 TYPE(qs_diis_buffer_type), INTENT(INOUT) :: diis_buffer
144 TYPE(cp_fm_struct_type), POINTER :: matrix_struct
145 INTEGER, INTENT(IN) :: nspin
146 TYPE(section_vals_type), POINTER :: scf_section
147
148 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_diis_b_check_i_alloc'
149
150 INTEGER :: handle, ibuffer, ispin, nbuffer, &
151 output_unit
152 TYPE(cp_logger_type), POINTER :: logger
153
154! -------------------------------------------------------------------------
155
156 CALL timeset(routinen, handle)
157
158 logger => cp_get_default_logger()
159
160 nbuffer = diis_buffer%nbuffer
161
162 IF (.NOT. ASSOCIATED(diis_buffer%error)) THEN
163 ALLOCATE (diis_buffer%error(nbuffer, nspin))
164
165 DO ispin = 1, nspin
166 DO ibuffer = 1, nbuffer
167 CALL cp_fm_create(diis_buffer%error(ibuffer, ispin), &
168 name="qs_diis_b%error("// &
169 trim(adjustl(cp_to_string(ibuffer)))//","// &
170 trim(adjustl(cp_to_string(ibuffer)))//")", &
171 matrix_struct=matrix_struct)
172 END DO
173 END DO
174 END IF
175
176 IF (.NOT. ASSOCIATED(diis_buffer%param)) THEN
177 ALLOCATE (diis_buffer%param(nbuffer, nspin))
178
179 DO ispin = 1, nspin
180 DO ibuffer = 1, nbuffer
181 CALL cp_fm_create(diis_buffer%param(ibuffer, ispin), &
182 name="qs_diis_b%param("// &
183 trim(adjustl(cp_to_string(ibuffer)))//","// &
184 trim(adjustl(cp_to_string(ibuffer)))//")", &
185 matrix_struct=matrix_struct)
186 END DO
187 END DO
188 END IF
189
190 IF (.NOT. ASSOCIATED(diis_buffer%b_matrix)) THEN
191 ALLOCATE (diis_buffer%b_matrix(nbuffer + 1, nbuffer + 1))
192 diis_buffer%b_matrix = 0.0_dp
193 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%DIIS_INFO", &
194 extension=".scfLog")
195 IF (output_unit > 0) THEN
196 WRITE (unit=output_unit, fmt="(/,T9,A)") &
197 "DIIS | The SCF DIIS buffer was allocated and initialized"
198 END IF
199 CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
200 "PRINT%DIIS_INFO")
201 END IF
202
203 CALL timestop(handle)
204
205 END SUBROUTINE qs_diis_b_check_i_alloc
206
207! **************************************************************************************************
208!> \brief Update the SCF DIIS buffer, and if appropriate does a diis step.
209!> \param diis_buffer ...
210!> \param mo_array ...
211!> \param kc ...
212!> \param sc ...
213!> \param delta ...
214!> \param error_max ...
215!> \param diis_step ...
216!> \param eps_diis ...
217!> \param nmixing ...
218!> \param s_matrix ...
219!> \param scf_section ...
220!> \param roks ...
221!> \par History
222!> - Creation (07.05.2001, Matthias Krack)
223!> - Changed to BLACS matrix usage (08.06.2001, MK)
224!> - 03.2003 rewamped [fawzi]
225!> - Adapted for high-spin ROKS (08.04.06,MK)
226!> \author Matthias Krack
227! **************************************************************************************************
228 SUBROUTINE qs_diis_b_step(diis_buffer, mo_array, kc, sc, delta, error_max, &
229 diis_step, eps_diis, nmixing, s_matrix, scf_section, roks)
230
231 TYPE(qs_diis_buffer_type), POINTER :: diis_buffer
232 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mo_array
233 TYPE(cp_fm_type), DIMENSION(:), POINTER :: kc
234 TYPE(cp_fm_type), INTENT(IN) :: sc
235 REAL(kind=dp), INTENT(IN) :: delta
236 REAL(kind=dp), INTENT(OUT) :: error_max
237 LOGICAL, INTENT(OUT) :: diis_step
238 REAL(kind=dp), INTENT(IN) :: eps_diis
239 INTEGER, INTENT(IN), OPTIONAL :: nmixing
240 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
241 POINTER :: s_matrix
242 TYPE(section_vals_type), POINTER :: scf_section
243 LOGICAL, INTENT(IN), OPTIONAL :: roks
244
245 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_diis_b_step'
246 REAL(kind=dp), PARAMETER :: eigenvalue_threshold = 1.0e-12_dp
247
248 CHARACTER(LEN=2*default_string_length) :: message
249 INTEGER :: handle, homo, ib, imo, ispin, jb, &
250 my_nmixing, nao, nb, nb1, nmo, nspin, &
251 output_unit
252 LOGICAL :: eigenvectors_discarded, my_roks
253 REAL(kind=dp) :: maxocc, tmp
254 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: ev, occ
255 REAL(kind=dp), DIMENSION(:), POINTER :: occa, occb
256 REAL(kind=dp), DIMENSION(:, :), POINTER :: a, b
257 TYPE(cp_fm_struct_type), POINTER :: matrix_struct
258 TYPE(cp_fm_type), POINTER :: c, new_errors, old_errors, parameters
259 TYPE(cp_logger_type), POINTER :: logger
260
261! -------------------------------------------------------------------------
262
263 CALL timeset(routinen, handle)
264
265 nspin = SIZE(mo_array)
266 diis_step = .false.
267
268 IF (PRESENT(roks)) THEN
269 my_roks = .true.
270 nspin = 1
271 ELSE
272 my_roks = .false.
273 END IF
274
275 my_nmixing = 2
276 IF (PRESENT(nmixing)) my_nmixing = nmixing
277
278 NULLIFY (c, new_errors, old_errors, parameters, matrix_struct, a, b, occa, occb)
279 logger => cp_get_default_logger()
280
281 ! Quick return, if no DIIS is requested
282
283 IF (diis_buffer%nbuffer < 1) THEN
284 CALL timestop(handle)
285 RETURN
286 END IF
287
288 CALL cp_fm_get_info(kc(1), &
289 matrix_struct=matrix_struct)
290 CALL qs_diis_b_check_i_alloc(diis_buffer, &
291 matrix_struct=matrix_struct, &
292 nspin=nspin, &
293 scf_section=scf_section)
294
295 error_max = 0.0_dp
296
297 ib = modulo(diis_buffer%ncall, diis_buffer%nbuffer) + 1
298 diis_buffer%ncall = diis_buffer%ncall + 1
299 nb = min(diis_buffer%ncall, diis_buffer%nbuffer)
300
301 DO ispin = 1, nspin
302
303 CALL get_mo_set(mo_set=mo_array(ispin), &
304 nao=nao, &
305 nmo=nmo, &
306 homo=homo, &
307 mo_coeff=c, &
308 occupation_numbers=occa, &
309 maxocc=maxocc)
310
311 new_errors => diis_buffer%error(ib, ispin)
312 parameters => diis_buffer%param(ib, ispin)
313
314 ! Copy the Kohn-Sham matrix K to the DIIS buffer
315
316 CALL cp_fm_to_fm(kc(ispin), parameters)
317
318 IF (my_roks) THEN
319
320 ALLOCATE (occ(nmo))
321
322 CALL get_mo_set(mo_set=mo_array(2), &
323 occupation_numbers=occb)
324
325 DO imo = 1, nmo
326 occ(imo) = sqrt(occa(imo) + occb(imo))
327 END DO
328
329 CALL cp_fm_to_fm(c, sc)
330 CALL cp_fm_column_scale(sc, occ(1:homo))
331
332 ! KC <- K*C
333 CALL cp_fm_symm("L", "U", nao, homo, 1.0_dp, parameters, sc, 0.0_dp, kc(ispin))
334
335 IF (PRESENT(s_matrix)) THEN
336 CALL copy_dbcsr_to_fm(s_matrix(1)%matrix, new_errors)
337 ! SC <- S*C
338 CALL cp_fm_symm("L", "U", nao, homo, 1.0_dp, new_errors, c, 0.0_dp, sc)
339 CALL cp_fm_column_scale(sc, occ(1:homo))
340 END IF
341
342 ! new_errors <- KC*(SC)^T - (SC)*(KC)^T = K*P*S - S*P*K
343 ! or for an orthogonal basis
344 ! new_errors <- KC*C^T - C*(KC)^T = K*P - P*K with S = I
345 CALL parallel_gemm("N", "T", nao, nao, homo, 1.0_dp, sc, kc(ispin), 0.0_dp, new_errors)
346 CALL parallel_gemm("N", "T", nao, nao, homo, 1.0_dp, kc(ispin), sc, -1.0_dp, new_errors)
347
348 DEALLOCATE (occ)
349
350 ELSE
351
352 ! KC <- K*C
353 CALL cp_fm_symm("L", "U", nao, homo, maxocc, parameters, c, 0.0_dp, kc(ispin))
354
355 IF (PRESENT(s_matrix)) THEN
356 ! I guess that this copy can be avoided for LSD
357 CALL copy_dbcsr_to_fm(s_matrix(1)%matrix, new_errors)
358 ! sc <- S*C
359 CALL cp_fm_symm("L", "U", nao, homo, 2.0_dp, new_errors, c, 0.0_dp, sc)
360 ! new_errors <- KC*(SC)^T - (SC)*(KC)^T = K*P*S - S*P*K
361 CALL parallel_gemm("N", "T", nao, nao, homo, 1.0_dp, sc, kc(ispin), 0.0_dp, new_errors)
362 CALL parallel_gemm("N", "T", nao, nao, homo, 1.0_dp, kc(ispin), sc, -1.0_dp, new_errors)
363 ELSE
364 ! new_errors <- KC*(C)^T - C*(KC)^T = K*P - P*K
365 CALL parallel_gemm("N", "T", nao, nao, homo, 1.0_dp, c, kc(ispin), 0.0_dp, new_errors)
366 CALL parallel_gemm("N", "T", nao, nao, homo, 1.0_dp, kc(ispin), c, -1.0_dp, new_errors)
367 END IF
368
369 END IF
370
371 CALL cp_fm_maxabsval(new_errors, tmp)
372 error_max = max(error_max, tmp)
373
374 END DO
375
376 ! Check, if a DIIS step is appropriate
377
378 diis_step = ((diis_buffer%ncall >= my_nmixing) .AND. (delta < eps_diis))
379
380 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%DIIS_INFO", &
381 extension=".scfLog")
382 IF (output_unit > 0) THEN
383 WRITE (unit=output_unit, fmt="(/,T9,A,I4,/,(T9,A,ES12.3))") &
384 "DIIS | Current SCF DIIS buffer size: ", nb, &
385 "DIIS | Maximum SCF DIIS error vector element:", error_max, &
386 "DIIS | Current SCF convergence: ", delta, &
387 "DIIS | Threshold value for a DIIS step: ", eps_diis
388 IF (error_max < eps_diis) THEN
389 WRITE (unit=output_unit, fmt="(T9,A)") &
390 "DIIS | => The SCF DIIS buffer will be updated"
391 ELSE
392 WRITE (unit=output_unit, fmt="(T9,A)") &
393 "DIIS | => No update of the SCF DIIS buffer"
394 END IF
395 IF (diis_step .AND. (error_max < eps_diis)) THEN
396 WRITE (unit=output_unit, fmt="(T9,A,/)") &
397 "DIIS | => A SCF DIIS step will be performed"
398 ELSE
399 WRITE (unit=output_unit, fmt="(T9,A,/)") &
400 "DIIS | => No SCF DIIS step will be performed"
401 END IF
402 END IF
403
404 ! Update the SCF DIIS buffer
405
406 IF (error_max < eps_diis) THEN
407
408 b => diis_buffer%b_matrix
409
410 DO jb = 1, nb
411 b(jb, ib) = 0.0_dp
412 DO ispin = 1, nspin
413 old_errors => diis_buffer%error(jb, ispin)
414 new_errors => diis_buffer%error(ib, ispin)
415 CALL cp_fm_trace(old_errors, new_errors, tmp)
416 b(jb, ib) = b(jb, ib) + tmp
417 END DO
418 b(ib, jb) = b(jb, ib)
419 END DO
420
421 ELSE
422
423 diis_step = .false.
424
425 END IF
426
427 ! Perform DIIS step
428
429 IF (diis_step) THEN
430
431 nb1 = nb + 1
432
433 ALLOCATE (a(nb1, nb1))
434 ALLOCATE (b(nb1, nb1))
435 ALLOCATE (ev(nb1))
436
437 ! Set up the linear DIIS equation system
438
439 b(1:nb, 1:nb) = diis_buffer%b_matrix(1:nb, 1:nb)
440
441 b(1:nb, nb1) = -1.0_dp
442 b(nb1, 1:nb) = -1.0_dp
443 b(nb1, nb1) = 0.0_dp
444
445 ! Solve the linear DIIS equation system
446
447 ev(1:nb1) = 0.0_dp
448 CALL diamat_all(b(1:nb1, 1:nb1), ev(1:nb1))
449
450 a(1:nb1, 1:nb1) = b(1:nb1, 1:nb1)
451
452 eigenvectors_discarded = .false.
453
454 DO jb = 1, nb1
455 IF (abs(ev(jb)) < eigenvalue_threshold) THEN
456 IF (output_unit > 0) THEN
457 IF (.NOT. eigenvectors_discarded) THEN
458 WRITE (unit=output_unit, fmt="(T9,A)") &
459 "DIIS | Checking eigenvalues of the DIIS error matrix"
460 END IF
461 WRITE (unit=message, fmt="(T9,A,I6,A,ES10.1,A,ES10.1)") &
462 "DIIS | Eigenvalue ", jb, " = ", ev(jb), " is smaller than "// &
463 "threshold ", eigenvalue_threshold
464 CALL compress(message)
465 WRITE (unit=output_unit, fmt="(T9,A)") trim(message)
466 eigenvectors_discarded = .true.
467 END IF
468 a(1:nb1, jb) = 0.0_dp
469 ELSE
470 a(1:nb1, jb) = a(1:nb1, jb)/ev(jb)
471 END IF
472 END DO
473
474 IF ((output_unit > 0) .AND. eigenvectors_discarded) THEN
475 WRITE (unit=output_unit, fmt="(T9,A,/)") &
476 "DIIS | The corresponding eigenvectors were discarded"
477 END IF
478
479 ev(1:nb) = matmul(a(1:nb, 1:nb1), b(nb1, 1:nb1))
480
481 ! Update Kohn-Sham matrix
482
483 DO ispin = 1, nspin
484 CALL cp_fm_set_all(kc(ispin), 0.0_dp)
485 DO jb = 1, nb
486 parameters => diis_buffer%param(jb, ispin)
487 CALL cp_fm_scale_and_add(1.0_dp, kc(ispin), -ev(jb), parameters)
488 END DO
489 END DO
490
491 DEALLOCATE (a)
492 DEALLOCATE (b)
493 DEALLOCATE (ev)
494
495 ELSE
496
497 DO ispin = 1, nspin
498 parameters => diis_buffer%param(ib, ispin)
499 CALL cp_fm_to_fm(parameters, kc(ispin))
500 END DO
501
502 END IF
503
504 CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
505 "PRINT%DIIS_INFO")
506
507 CALL timestop(handle)
508
509 END SUBROUTINE qs_diis_b_step
510
511! **************************************************************************************************
512!> \brief clears the buffer
513!> \param diis_buffer the buffer to clear
514!> \par History
515!> 02.2003 created [fawzi]
516!> \author fawzi
517! **************************************************************************************************
518 PURE SUBROUTINE qs_diis_b_clear(diis_buffer)
519
520 TYPE(qs_diis_buffer_type), INTENT(INOUT) :: diis_buffer
521
522 diis_buffer%ncall = 0
523
524 END SUBROUTINE qs_diis_b_clear
525
526! **************************************************************************************************
527!> \brief Update the SCF DIIS buffer in linear scaling SCF (LS-SCF),
528!> and if appropriate does a diis step.
529!> \param diis_buffer ...
530!> \param qs_env ...
531!> \param ls_scf_env ...
532!> \param unit_nr ...
533!> \param iscf ...
534!> \param diis_step ...
535!> \param eps_diis ...
536!> \param nmixing ...
537!> \param s_matrix ...
538!> \param threshold ...
539!> \par History
540!> - Adapted for LS-SCF (10-11-14) from qs_diis_b_step
541!> \author Fredy W. Aquino
542! **************************************************************************************************
543
544 SUBROUTINE qs_diis_b_step_4lscf(diis_buffer, qs_env, ls_scf_env, unit_nr, iscf, &
545 diis_step, eps_diis, nmixing, s_matrix, threshold)
546! Note.- Input: ls_scf_env%matrix_p(ispin) , Density Matrix
547! matrix_ks (from qs_env) , Kohn-Sham Matrix (IN/OUT)
548
549 TYPE(qs_diis_buffer_type_sparse), POINTER :: diis_buffer
550 TYPE(qs_environment_type), POINTER :: qs_env
551 TYPE(ls_scf_env_type) :: ls_scf_env
552 INTEGER, INTENT(IN) :: unit_nr, iscf
553 LOGICAL, INTENT(OUT) :: diis_step
554 REAL(kind=dp), INTENT(IN) :: eps_diis
555 INTEGER, INTENT(IN), OPTIONAL :: nmixing
556 TYPE(dbcsr_type), OPTIONAL :: s_matrix
557 REAL(kind=dp), INTENT(IN) :: threshold
558
559 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_diis_b_step_4lscf'
560 REAL(kind=dp), PARAMETER :: eigenvalue_threshold = 1.0e-12_dp
561
562 INTEGER :: handle, ib, ispin, jb, my_nmixing, nb, &
563 nb1, nspin
564 REAL(kind=dp) :: error_max, tmp
565 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: ev
566 REAL(kind=dp), DIMENSION(:, :), POINTER :: a, b
567 TYPE(cp_logger_type), POINTER :: logger
568 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
569 TYPE(dbcsr_type) :: matrix_kserr_t, matrix_tmp
570 TYPE(dbcsr_type), POINTER :: new_errors, old_errors, parameters
571 TYPE(mp_para_env_type), POINTER :: para_env
572
573 CALL timeset(routinen, handle)
574 nspin = ls_scf_env%nspins
575 diis_step = .false.
576 my_nmixing = 2
577 IF (PRESENT(nmixing)) my_nmixing = nmixing
578 NULLIFY (new_errors, old_errors, parameters, a, b)
579 logger => cp_get_default_logger()
580 ! Quick return, if no DIIS is requested
581 IF (diis_buffer%nbuffer < 1) THEN
582 CALL timestop(handle)
583 RETURN
584 END IF
585
586! Getting current Kohn-Sham matrix from qs_env
587 CALL get_qs_env(qs_env, &
588 para_env=para_env, &
589 matrix_ks=matrix_ks)
590 CALL qs_diis_b_check_i_alloc_sparse( &
591 diis_buffer, &
592 ls_scf_env, &
593 nspin)
594 error_max = 0.0_dp
595
596 ib = modulo(diis_buffer%ncall, diis_buffer%nbuffer) + 1
597 diis_buffer%ncall = diis_buffer%ncall + 1
598 nb = min(diis_buffer%ncall, diis_buffer%nbuffer)
599! Create scratch arrays
600 CALL dbcsr_create(matrix_tmp, &
601 template=ls_scf_env%matrix_ks(1), &
602 matrix_type='N')
603 CALL dbcsr_set(matrix_tmp, 0.0_dp) ! reset matrix
604 CALL dbcsr_create(matrix_kserr_t, &
605 template=ls_scf_env%matrix_ks(1), &
606 matrix_type='N')
607 CALL dbcsr_set(matrix_kserr_t, 0.0_dp) ! reset matrix
608
609 DO ispin = 1, nspin ! ------ Loop-ispin----START
610
611 new_errors => diis_buffer%error(ib, ispin)%matrix
612 parameters => diis_buffer%param(ib, ispin)%matrix
613 ! Copy the Kohn-Sham matrix K to the DIIS buffer
614 CALL dbcsr_copy(parameters, & ! out
615 matrix_ks(ispin)%matrix) ! in
616
617 IF (PRESENT(s_matrix)) THEN ! if-s_matrix ---------- START
618! Calculate Kohn-Sham error (non-orthogonal)= K*P*S-(K*P*S)^T
619! matrix_tmp = P*S
620 CALL dbcsr_multiply("N", "N", &
621 1.0_dp, ls_scf_env%matrix_p(ispin), &
622 s_matrix, &
623 0.0_dp, matrix_tmp, &
624 filter_eps=threshold)
625! new_errors= K*P*S
626 CALL dbcsr_multiply("N", "N", &
627 1.0_dp, matrix_ks(ispin)%matrix, &
628 matrix_tmp, &
629 0.0_dp, new_errors, &
630 filter_eps=threshold)
631! matrix_KSerr_t= transpose(K*P*S)
632 CALL dbcsr_transposed(matrix_kserr_t, &
633 new_errors)
634! new_errors=K*P*S-transpose(K*P*S)
635 CALL dbcsr_add(new_errors, &
636 matrix_kserr_t, &
637 1.0_dp, -1.0_dp)
638 ELSE ! if-s_matrix ---------- MID
639! Calculate Kohn-Sham error (orthogonal)= K*P - P*K
640! new_errors=K*P
641 CALL dbcsr_multiply("N", "N", &
642 1.0_dp, matrix_ks(ispin)%matrix, &
643 ls_scf_env%matrix_p(ispin), &
644 0.0_dp, new_errors, &
645 filter_eps=threshold)
646! matrix_KSerr_t= transpose(K*P)
647 CALL dbcsr_transposed(matrix_kserr_t, &
648 new_errors)
649! new_errors=K*P-transpose(K*P)
650 CALL dbcsr_add(new_errors, &
651 matrix_kserr_t, &
652 1.0_dp, -1.0_dp)
653 END IF ! if-s_matrix ---------- END
654
655 tmp = dbcsr_maxabs(new_errors)
656 error_max = max(error_max, tmp)
657
658 END DO ! ------ Loop-ispin----END
659
660 ! Check, if a DIIS step is appropriate
661
662 diis_step = (diis_buffer%ncall >= my_nmixing)
663
664 IF (unit_nr > 0) THEN
665 WRITE (unit_nr, '(A29,I3,A3,4(I3,A1))') &
666 "DIIS: (ncall,nbuffer,ib,nb)=(", iscf, ")=(", &
667 diis_buffer%ncall, ",", diis_buffer%nbuffer, ",", ib, ",", nb, ")"
668 WRITE (unit_nr, '(A57,I3,A3,L1,A1,F10.8,A1,F4.2,A1,L1,A1)') &
669 "DIIS: (diis_step,error_max,eps_diis,error_max<eps_diis)=(", &
670 iscf, ")=(", diis_step, ",", error_max, ",", eps_diis, ",", &
671 (error_max < eps_diis), ")"
672 WRITE (unit_nr, '(A75)') &
673 "DIIS: diis_step=T : Perform DIIS error_max<eps_diis=T : Update DIIS buffer"
674 END IF
675
676 ! Update the SCF DIIS buffer
677 IF (error_max < eps_diis) THEN
678 b => diis_buffer%b_matrix
679 DO jb = 1, nb
680 b(jb, ib) = 0.0_dp
681 DO ispin = 1, nspin
682 old_errors => diis_buffer%error(jb, ispin)%matrix
683 new_errors => diis_buffer%error(ib, ispin)%matrix
684 CALL dbcsr_dot(old_errors, &
685 new_errors, &
686 tmp) ! out : < f_i | f_j >
687 b(jb, ib) = b(jb, ib) + tmp
688 END DO ! end-loop-ispin
689 b(ib, jb) = b(jb, ib)
690 END DO ! end-loop-jb
691 ELSE
692 diis_step = .false.
693 END IF
694
695 ! Perform DIIS step
696 IF (diis_step) THEN
697 nb1 = nb + 1
698 ALLOCATE (a(nb1, nb1))
699 ALLOCATE (b(nb1, nb1))
700 ALLOCATE (ev(nb1))
701 ! Set up the linear DIIS equation system
702 b(1:nb, 1:nb) = diis_buffer%b_matrix(1:nb, 1:nb)
703 b(1:nb, nb1) = -1.0_dp
704 b(nb1, 1:nb) = -1.0_dp
705 b(nb1, nb1) = 0.0_dp
706 ! Solve the linear DIIS equation system
707 CALL diamat_all(b(1:nb1, 1:nb1), ev(1:nb1))
708 a(1:nb1, 1:nb1) = b(1:nb1, 1:nb1)
709 DO jb = 1, nb1
710 IF (abs(ev(jb)) < eigenvalue_threshold) THEN
711 a(1:nb1, jb) = 0.0_dp
712 ELSE
713 a(1:nb1, jb) = a(1:nb1, jb)/ev(jb)
714 END IF
715 END DO ! end-loop-jb
716
717 ev(1:nb) = matmul(a(1:nb, 1:nb1), b(nb1, 1:nb1))
718
719 ! Update Kohn-Sham matrix
720 IF (iscf .GE. ls_scf_env%iter_ini_diis) THEN ! if-iscf-to-updateKS------ START
721
722 IF (unit_nr > 0) THEN
723 WRITE (unit_nr, '(A40,I3)') 'DIIS: Updating Kohn-Sham matrix at iscf=', iscf
724 END IF
725
726 DO ispin = 1, nspin
727 CALL dbcsr_set(matrix_ks(ispin)%matrix, & ! reset matrix
728 0.0_dp)
729 DO jb = 1, nb
730 parameters => diis_buffer%param(jb, ispin)%matrix
731 CALL dbcsr_add(matrix_ks(ispin)%matrix, parameters, &
732 1.0_dp, -ev(jb))
733 END DO ! end-loop-jb
734 END DO ! end-loop-ispin
735 END IF ! if-iscf-to-updateKS------ END
736
737 DEALLOCATE (a)
738 DEALLOCATE (b)
739 DEALLOCATE (ev)
740
741 ELSE
742 DO ispin = 1, nspin
743 parameters => diis_buffer%param(ib, ispin)%matrix
744 CALL dbcsr_copy(parameters, & ! out
745 matrix_ks(ispin)%matrix) ! in
746 END DO ! end-loop-ispin
747 END IF
748 CALL dbcsr_release(matrix_tmp)
749 CALL dbcsr_release(matrix_kserr_t)
750 CALL timestop(handle)
751
752 END SUBROUTINE qs_diis_b_step_4lscf
753
754! **************************************************************************************************
755!> \brief Allocate and initialize a DIIS buffer with a buffer size of nbuffer.
756!> \param diis_buffer the buffer to initialize
757!> \param ls_scf_env ...
758!> \param nspin ...
759!> \par History
760!> - Adapted from qs_diis_b_check_i_alloc for sparse matrices and
761!> used in LS-SCF module (ls_scf_main) (10-11-14)
762!> \author Fredy W. Aquino
763!> \note
764!> check to allocate matrices only when needed
765! **************************************************************************************************
766
767 SUBROUTINE qs_diis_b_check_i_alloc_sparse(diis_buffer, ls_scf_env, &
768 nspin)
769
770 TYPE(qs_diis_buffer_type_sparse), INTENT(INOUT) :: diis_buffer
771 TYPE(ls_scf_env_type) :: ls_scf_env
772 INTEGER, INTENT(IN) :: nspin
773
774 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_diis_b_check_i_alloc_sparse'
775
776 INTEGER :: handle, ibuffer, ispin, nbuffer
777 TYPE(cp_logger_type), POINTER :: logger
778
779! -------------------------------------------------------------------------
780
781 CALL timeset(routinen, handle)
782
783 logger => cp_get_default_logger()
784
785 nbuffer = diis_buffer%nbuffer
786
787 IF (.NOT. ASSOCIATED(diis_buffer%error)) THEN
788 ALLOCATE (diis_buffer%error(nbuffer, nspin))
789
790 DO ispin = 1, nspin
791 DO ibuffer = 1, nbuffer
792 ALLOCATE (diis_buffer%error(ibuffer, ispin)%matrix)
793
794 CALL dbcsr_create(diis_buffer%error(ibuffer, ispin)%matrix, &
795 template=ls_scf_env%matrix_ks(1), &
796 matrix_type='N')
797 END DO
798 END DO
799 END IF
800
801 IF (.NOT. ASSOCIATED(diis_buffer%param)) THEN
802 ALLOCATE (diis_buffer%param(nbuffer, nspin))
803
804 DO ispin = 1, nspin
805 DO ibuffer = 1, nbuffer
806 ALLOCATE (diis_buffer%param(ibuffer, ispin)%matrix)
807 CALL dbcsr_create(diis_buffer%param(ibuffer, ispin)%matrix, &
808 template=ls_scf_env%matrix_ks(1), &
809 matrix_type='N')
810 END DO
811 END DO
812 END IF
813
814 IF (.NOT. ASSOCIATED(diis_buffer%b_matrix)) THEN
815 ALLOCATE (diis_buffer%b_matrix(nbuffer + 1, nbuffer + 1))
816
817 diis_buffer%b_matrix = 0.0_dp
818 END IF
819
820 CALL timestop(handle)
821
822 END SUBROUTINE qs_diis_b_check_i_alloc_sparse
823
824! **************************************************************************************************
825!> \brief clears the DIIS buffer in LS-SCF calculation
826!> \param diis_buffer the buffer to clear
827!> \par History
828!> 10-11-14 created [FA] modified from qs_diis_b_clear
829!> \author Fredy W. Aquino
830! **************************************************************************************************
831
832 PURE SUBROUTINE qs_diis_b_clear_sparse(diis_buffer)
833
834 TYPE(qs_diis_buffer_type_sparse), INTENT(INOUT) :: diis_buffer
835
836 diis_buffer%ncall = 0
837
838 END SUBROUTINE qs_diis_b_clear_sparse
839
840! **************************************************************************************************
841!> \brief Allocates an SCF DIIS buffer for LS-SCF calculation
842!> \param diis_buffer the buffer to create
843!> \param nbuffer ...
844!> \par History
845!> 10-11-14 created [FA] modified from qs_diis_b_create
846!> \author Fredy W. Aquino
847! **************************************************************************************************
848 PURE SUBROUTINE qs_diis_b_create_sparse(diis_buffer, nbuffer)
849
850 TYPE(qs_diis_buffer_type_sparse), INTENT(OUT) :: diis_buffer
851 INTEGER, INTENT(in) :: nbuffer
852
853 NULLIFY (diis_buffer%b_matrix)
854 NULLIFY (diis_buffer%error)
855 NULLIFY (diis_buffer%param)
856 diis_buffer%nbuffer = nbuffer
857 diis_buffer%ncall = 0
858
859 END SUBROUTINE qs_diis_b_create_sparse
860
861! **************************************************************************************************
862!> \brief Allocates an SCF DIIS buffer for k-points
863!> \param diis_buffer the buffer to create
864!> \param nbuffer ...
865! **************************************************************************************************
866 SUBROUTINE qs_diis_b_create_kp(diis_buffer, nbuffer)
867
868 TYPE(qs_diis_buffer_type_kp), INTENT(OUT) :: diis_buffer
869 INTEGER, INTENT(in) :: nbuffer
870
871 NULLIFY (diis_buffer%b_matrix)
872 NULLIFY (diis_buffer%error)
873 NULLIFY (diis_buffer%param)
874 NULLIFY (diis_buffer%smat)
875 diis_buffer%nbuffer = nbuffer
876 diis_buffer%ncall = 0
877
878 END SUBROUTINE qs_diis_b_create_kp
879
880! **************************************************************************************************
881!> \brief Allocate and initialize a DIIS buffer for nao*nao parameter
882!> variables and with a buffer size of nbuffer, in the k-point case
883!> \param diis_buffer the buffer to initialize
884!> \param matrix_struct the structure for the matrix of the buffer note: this is in the kp subgroup
885!> \param nspin ...
886!> \param nkp ...
887!> \param scf_section ...
888! **************************************************************************************************
889 SUBROUTINE qs_diis_b_check_i_alloc_kp(diis_buffer, matrix_struct, nspin, nkp, scf_section)
890
891 TYPE(qs_diis_buffer_type_kp), INTENT(INOUT) :: diis_buffer
892 TYPE(cp_fm_struct_type), POINTER :: matrix_struct
893 INTEGER, INTENT(IN) :: nspin, nkp
894 TYPE(section_vals_type), POINTER :: scf_section
895
896 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_diis_b_check_i_alloc_kp'
897
898 INTEGER :: handle, ibuffer, ikp, ispin, nbuffer, &
899 output_unit
900 TYPE(cp_logger_type), POINTER :: logger
901
902! -------------------------------------------------------------------------
903
904 CALL timeset(routinen, handle)
905
906 logger => cp_get_default_logger()
907
908 nbuffer = diis_buffer%nbuffer
909
910 IF (.NOT. ASSOCIATED(diis_buffer%error)) THEN
911 ALLOCATE (diis_buffer%error(nbuffer, nspin, nkp))
912
913 DO ikp = 1, nkp
914 DO ispin = 1, nspin
915 DO ibuffer = 1, nbuffer
916 CALL cp_cfm_create(diis_buffer%error(ibuffer, ispin, ikp), &
917 name="qs_diis_b%error("// &
918 trim(adjustl(cp_to_string(ibuffer)))//","// &
919 trim(adjustl(cp_to_string(ibuffer)))//")", &
920 matrix_struct=matrix_struct)
921 END DO
922 END DO
923 END DO
924 END IF
925
926 IF (.NOT. ASSOCIATED(diis_buffer%param)) THEN
927 ALLOCATE (diis_buffer%param(nbuffer, nspin, nkp))
928
929 DO ikp = 1, nkp
930 DO ispin = 1, nspin
931 DO ibuffer = 1, nbuffer
932 CALL cp_cfm_create(diis_buffer%param(ibuffer, ispin, ikp), &
933 name="qs_diis_b%param("// &
934 trim(adjustl(cp_to_string(ibuffer)))//","// &
935 trim(adjustl(cp_to_string(ibuffer)))//")", &
936 matrix_struct=matrix_struct)
937 END DO
938 END DO
939 END DO
940 END IF
941
942 IF (.NOT. ASSOCIATED(diis_buffer%smat)) THEN
943 ALLOCATE (diis_buffer%smat(nkp))
944 DO ikp = 1, nkp
945 CALL cp_cfm_create(diis_buffer%smat(ikp), &
946 name="kp_cfm_smat("// &
947 trim(adjustl(cp_to_string(ibuffer)))//","// &
948 trim(adjustl(cp_to_string(ibuffer)))//")", &
949 matrix_struct=matrix_struct)
950 END DO
951 END IF
952
953 IF (.NOT. ASSOCIATED(diis_buffer%b_matrix)) THEN
954 ALLOCATE (diis_buffer%b_matrix(nbuffer + 1, nbuffer + 1))
955 diis_buffer%b_matrix = 0.0_dp
956 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%DIIS_INFO", &
957 extension=".scfLog")
958 IF (output_unit > 0) THEN
959 WRITE (unit=output_unit, fmt="(/,T9,A)") &
960 "DIIS | The SCF DIIS buffer was allocated and initialized"
961 END IF
962 CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
963 "PRINT%DIIS_INFO")
964 END IF
965
966 CALL timestop(handle)
967
968 END SUBROUTINE qs_diis_b_check_i_alloc_kp
969
970! **************************************************************************************************
971!> \brief clears the buffer
972!> \param diis_buffer the buffer to clear
973! **************************************************************************************************
974 PURE SUBROUTINE qs_diis_b_clear_kp(diis_buffer)
975
976 TYPE(qs_diis_buffer_type_kp), INTENT(INOUT) :: diis_buffer
977
978 diis_buffer%ncall = 0
979
980 END SUBROUTINE qs_diis_b_clear_kp
981
982! **************************************************************************************************
983!> \brief Update info about the current buffer step ib and the current number of buffers nb
984!> \param diis_buffer ...
985!> \param ib ...
986!> \param nb ...
987! **************************************************************************************************
988 SUBROUTINE qs_diis_b_info_kp(diis_buffer, ib, nb)
989 TYPE(qs_diis_buffer_type_kp), POINTER :: diis_buffer
990 INTEGER, INTENT(OUT) :: ib, nb
991
992 ib = modulo(diis_buffer%ncall, diis_buffer%nbuffer) + 1
993 diis_buffer%ncall = diis_buffer%ncall + 1
994 nb = min(diis_buffer%ncall, diis_buffer%nbuffer)
995
996 END SUBROUTINE qs_diis_b_info_kp
997
998! **************************************************************************************************
999!> \brief Calculate and store the error for a given k-point
1000!> \param diis_buffer ...
1001!> \param ib ...
1002!> \param mos ...
1003!> \param kc ...
1004!> \param sc ...
1005!> \param ispin ...
1006!> \param ikp ...
1007!> \param nkp_local ...
1008!> \param scf_section ...
1009!> \note We assume that we always have an overlap matrix and complex matrices
1010!> TODO: do we need to pass the kp weight for the back Fourier transform?
1011! **************************************************************************************************
1012 SUBROUTINE qs_diis_b_calc_err_kp(diis_buffer, ib, mos, kc, sc, ispin, ikp, nkp_local, scf_section)
1013 TYPE(qs_diis_buffer_type_kp), POINTER :: diis_buffer
1014 INTEGER, INTENT(IN) :: ib
1015 TYPE(mo_set_type), DIMENSION(:, :), POINTER :: mos
1016 TYPE(cp_cfm_type), INTENT(INOUT) :: kc, sc
1017 INTEGER, INTENT(IN) :: ispin, ikp, nkp_local
1018 TYPE(section_vals_type), POINTER :: scf_section
1019
1020 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_diis_b_calc_err_kp'
1021
1022 INTEGER :: handle, homo, nao, nmo, nspin
1023 REAL(dp) :: maxocc
1024 TYPE(cp_cfm_type) :: cmos
1025 TYPE(cp_cfm_type), POINTER :: new_errors, parameters, smat
1026 TYPE(cp_fm_struct_type), POINTER :: matrix_struct
1027 TYPE(cp_fm_type), POINTER :: imos, rmos
1028
1029 NULLIFY (matrix_struct, imos, rmos, parameters, new_errors, smat)
1030
1031 CALL timeset(routinen, handle)
1032
1033 !Calculate the error for this given k-point, store the KS matrix as well as the ovlp matrix
1034 !All of this happens within the kp subgroups
1035
1036 ! Quick return, if no DIIS is requested
1037 IF (diis_buffer%nbuffer < 1) THEN
1038 CALL timestop(handle)
1039 RETURN
1040 END IF
1041 nspin = SIZE(mos, 2)
1042
1043 CALL cp_cfm_get_info(kc, matrix_struct=matrix_struct)
1044 CALL qs_diis_b_check_i_alloc_kp(diis_buffer, &
1045 matrix_struct=matrix_struct, &
1046 nspin=nspin, nkp=nkp_local, &
1047 scf_section=scf_section)
1048
1049 !We calculate: e(ikp) = F(ikp)*P(ikp)*S(ikp) - S(ikp)*P(ikp)*F(ikp)
1050 CALL get_mo_set(mos(1, ispin), nao=nao, nmo=nmo, homo=homo, mo_coeff=rmos, maxocc=maxocc)
1051 CALL get_mo_set(mos(2, ispin), mo_coeff=imos)
1052 NULLIFY (matrix_struct)
1053 CALL cp_fm_get_info(rmos, matrix_struct=matrix_struct)
1054 CALL cp_cfm_create(cmos, matrix_struct)
1055 CALL cp_fm_to_cfm(rmos, imos, cmos)
1056
1057 new_errors => diis_buffer%error(ib, ispin, ikp)
1058 parameters => diis_buffer%param(ib, ispin, ikp)
1059 smat => diis_buffer%smat(ikp)
1060
1061 !copy the KS and overlap matrices to the DIIS buffer
1062 CALL cp_cfm_to_cfm(kc, parameters)
1063 CALL cp_cfm_to_cfm(sc, smat)
1064
1065 ! KC <- K*C
1066 CALL parallel_gemm("N", "N", nao, homo, nao, cmplx(maxocc, kind=dp), parameters, cmos, (0.0_dp, 0.0_dp), kc)
1067 ! SC <- S*C
1068 CALL parallel_gemm("N", "N", nao, homo, nao, (2.0_dp, 0.0_dp), smat, cmos, (0.0_dp, 0.0_dp), sc)
1069
1070 ! new_errors <- KC*(SC)^T - (SC)*(KC)^T = K*P*S - S*P*K
1071 CALL parallel_gemm("N", "T", nao, nao, homo, (1.0_dp, 0.0_dp), sc, kc, (0.0_dp, 0.0_dp), new_errors)
1072 CALL parallel_gemm("N", "T", nao, nao, homo, (1.0_dp, 0.0_dp), kc, sc, (-1.0_dp, 0.0_dp), new_errors)
1073
1074 !clean-up
1075 CALL cp_cfm_release(cmos)
1076
1077 CALL timestop(handle)
1078
1079 END SUBROUTINE qs_diis_b_calc_err_kp
1080
1081! **************************************************************************************************
1082!> \brief Update the SCF DIIS buffer, and if appropriate does a diis step, for k-points
1083!> \param diis_buffer ...
1084!> \param coeffs ...
1085!> \param ib ...
1086!> \param nb ...
1087!> \param delta ...
1088!> \param error_max ...
1089!> \param diis_step ...
1090!> \param eps_diis ...
1091!> \param nspin ...
1092!> \param nkp ...
1093!> \param nkp_local ...
1094!> \param nmixing ...
1095!> \param scf_section ...
1096!> \param para_env ...
1097! **************************************************************************************************
1098 SUBROUTINE qs_diis_b_step_kp(diis_buffer, coeffs, ib, nb, delta, error_max, diis_step, eps_diis, &
1099 nspin, nkp, nkp_local, nmixing, scf_section, para_env)
1100
1101 TYPE(qs_diis_buffer_type_kp), POINTER :: diis_buffer
1102 COMPLEX(KIND=dp), DIMENSION(:), INTENT(INOUT) :: coeffs
1103 INTEGER, INTENT(IN) :: ib, nb
1104 REAL(kind=dp), INTENT(IN) :: delta
1105 REAL(kind=dp), INTENT(OUT) :: error_max
1106 LOGICAL, INTENT(OUT) :: diis_step
1107 REAL(kind=dp), INTENT(IN) :: eps_diis
1108 INTEGER, INTENT(IN) :: nspin, nkp, nkp_local
1109 INTEGER, INTENT(IN), OPTIONAL :: nmixing
1110 TYPE(section_vals_type), POINTER :: scf_section
1111 TYPE(mp_para_env_type), POINTER :: para_env
1112
1113 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_diis_b_step_kp'
1114 REAL(kind=dp), PARAMETER :: eigenvalue_threshold = 1.0e-12_dp
1115
1116 CHARACTER(LEN=2*default_string_length) :: message
1117 COMPLEX(KIND=dp) :: tmp
1118 COMPLEX(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: a, b
1119 INTEGER :: handle, ikp, ispin, jb, my_nmixing, nb1, &
1120 output_unit
1121 LOGICAL :: eigenvectors_discarded
1122 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: ev
1123 TYPE(cp_cfm_type) :: old_errors
1124 TYPE(cp_cfm_type), POINTER :: new_errors
1125 TYPE(cp_fm_struct_type), POINTER :: matrix_struct
1126 TYPE(cp_fm_type) :: ierr, rerr
1127 TYPE(cp_logger_type), POINTER :: logger
1128
1129 NULLIFY (matrix_struct, new_errors, logger)
1130
1131 CALL timeset(routinen, handle)
1132
1133 diis_step = .false.
1134
1135 my_nmixing = 2
1136 IF (PRESENT(nmixing)) my_nmixing = nmixing
1137
1138 logger => cp_get_default_logger()
1139
1140 ! Quick return, if no DIIS is requested
1141 IF (diis_buffer%nbuffer < 1) THEN
1142 CALL timestop(handle)
1143 RETURN
1144 END IF
1145
1146 ! Check, if a DIIS step is appropriate
1147 diis_step = ((diis_buffer%ncall >= my_nmixing) .AND. (delta < eps_diis))
1148
1149 ! Calculate the DIIS buffer, and update it if max_error < eps_diis
1150 CALL cp_cfm_get_info(diis_buffer%error(ib, 1, 1), matrix_struct=matrix_struct)
1151 CALL cp_fm_create(ierr, matrix_struct)
1152 CALL cp_fm_create(rerr, matrix_struct)
1153 CALL cp_cfm_create(old_errors, matrix_struct)
1154 ALLOCATE (b(nb, nb))
1155 b = 0.0_dp
1156 DO jb = 1, nb
1157 DO ikp = 1, nkp_local
1158 DO ispin = 1, nspin
1159 new_errors => diis_buffer%error(ib, ispin, ikp)
1160 CALL cp_cfm_to_fm(diis_buffer%error(jb, ispin, ikp), rerr, ierr)
1161 CALL cp_fm_scale(-1.0_dp, ierr)
1162 CALL cp_fm_to_cfm(rerr, ierr, old_errors)
1163 CALL cp_cfm_trace(old_errors, new_errors, tmp)
1164 b(jb, ib) = b(jb, ib) + 1.0_dp/real(nkp, dp)*tmp
1165 END DO
1166 END DO
1167 b(ib, jb) = conjg(b(jb, ib))
1168 END DO
1169 CALL cp_fm_release(ierr)
1170 CALL cp_fm_release(rerr)
1171 CALL cp_cfm_release(old_errors)
1172 CALL para_env%sum(b)
1173
1174 error_max = sqrt(real(b(ib, ib))**2 + aimag(b(ib, ib))**2)
1175
1176 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%DIIS_INFO", &
1177 extension=".scfLog")
1178 IF (output_unit > 0) THEN
1179 WRITE (unit=output_unit, fmt="(/,T9,A,I4,/,(T9,A,ES12.3))") &
1180 "DIIS | Current SCF DIIS buffer size: ", nb, &
1181 "DIIS | Maximum SCF DIIS error at last step: ", error_max, &
1182 "DIIS | Current SCF convergence: ", delta, &
1183 "DIIS | Threshold value for a DIIS step: ", eps_diis
1184 IF (error_max < eps_diis) THEN
1185 WRITE (unit=output_unit, fmt="(T9,A)") &
1186 "DIIS | => The SCF DIIS buffer will be updated"
1187 ELSE
1188 WRITE (unit=output_unit, fmt="(T9,A)") &
1189 "DIIS | => No update of the SCF DIIS buffer"
1190 END IF
1191 IF (diis_step .AND. (error_max < eps_diis)) THEN
1192 WRITE (unit=output_unit, fmt="(T9,A,/)") &
1193 "DIIS | => A SCF DIIS step will be performed"
1194 ELSE
1195 WRITE (unit=output_unit, fmt="(T9,A,/)") &
1196 "DIIS | => No SCF DIIS step will be performed"
1197 END IF
1198 END IF
1199
1200 ! Update the SCF DIIS buffer
1201 IF (error_max < eps_diis) THEN
1202 DO jb = 1, nb
1203 diis_buffer%b_matrix(ib, jb) = b(ib, jb)
1204 diis_buffer%b_matrix(jb, ib) = b(jb, ib)
1205 END DO
1206 ELSE
1207
1208 diis_step = .false.
1209 END IF
1210 DEALLOCATE (b)
1211
1212 ! Perform DIIS step
1213 IF (diis_step) THEN
1214
1215 nb1 = nb + 1
1216
1217 ALLOCATE (a(nb1, nb1))
1218 ALLOCATE (b(nb1, nb1))
1219 ALLOCATE (ev(nb1))
1220
1221 ! Set up the linear DIIS equation system
1222 b(1:nb, 1:nb) = diis_buffer%b_matrix(1:nb, 1:nb)
1223
1224 b(1:nb, nb1) = -1.0_dp
1225 b(nb1, 1:nb) = -1.0_dp
1226 b(nb1, nb1) = 0.0_dp
1227
1228 ! Solve the linear DIIS equation system
1229 ev(1:nb1) = 0.0_dp !eigenvalues
1230 a(1:nb1, 1:nb1) = 0.0_dp !eigenvectors
1231 CALL diag_complex(b(1:nb1, 1:nb1), a(1:nb1, 1:nb1), ev(1:nb1))
1232 b(1:nb1, 1:nb1) = a(1:nb1, 1:nb1)
1233
1234 eigenvectors_discarded = .false.
1235
1236 DO jb = 1, nb1
1237 IF (abs(ev(jb)) < eigenvalue_threshold) THEN
1238 IF (output_unit > 0) THEN
1239 IF (.NOT. eigenvectors_discarded) THEN
1240 WRITE (unit=output_unit, fmt="(T9,A)") &
1241 "DIIS | Checking eigenvalues of the DIIS error matrix"
1242 END IF
1243 WRITE (unit=message, fmt="(T9,A,I6,A,ES10.1,A,ES10.1)") &
1244 "DIIS | Eigenvalue ", jb, " = ", ev(jb), " is smaller than "// &
1245 "threshold ", eigenvalue_threshold
1246 CALL compress(message)
1247 WRITE (unit=output_unit, fmt="(T9,A)") trim(message)
1248 eigenvectors_discarded = .true.
1249 END IF
1250 a(1:nb1, jb) = 0.0_dp
1251 ELSE
1252 a(1:nb1, jb) = a(1:nb1, jb)/ev(jb)
1253 END IF
1254 END DO
1255
1256 IF ((output_unit > 0) .AND. eigenvectors_discarded) THEN
1257 WRITE (unit=output_unit, fmt="(T9,A,/)") &
1258 "DIIS | The corresponding eigenvectors were discarded"
1259 END IF
1260
1261 coeffs(1:nb) = -matmul(a(1:nb, 1:nb1), conjg(b(nb1, 1:nb1)))
1262 ELSE
1263
1264 coeffs(:) = 0.0_dp
1265 coeffs(ib) = 1.0_dp
1266 END IF
1267
1268 CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
1269 "PRINT%DIIS_INFO")
1270
1271 CALL timestop(handle)
1272
1273 END SUBROUTINE qs_diis_b_step_kp
1274END 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:120
cp_cfm_types::cp_cfm_to_cfm
Definition cp_cfm_types.F:55
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:192
cp_fm_basic_linalg::cp_fm_trace
Definition cp_fm_basic_linalg.F:75
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:87
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:82
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:38
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_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:909
cp_cfm_types
Represents a complex full matrix distributed on many processors.
Definition cp_cfm_types.F:12
cp_cfm_types::cp_cfm_create
subroutine, public cp_cfm_create(matrix, matrix_struct, name)
Creates a new full matrix with the given structure.
Definition cp_cfm_types.F:121
cp_cfm_types::cp_cfm_release
subroutine, public cp_cfm_release(matrix)
Releases a full matrix.
Definition cp_cfm_types.F:155
cp_cfm_types::cp_fm_to_cfm
subroutine, public cp_fm_to_cfm(msourcer, msourcei, mtarget)
Construct a complex full matrix by taking its real and imaginary parts from two separate real-value f...
Definition cp_cfm_types.F:813
cp_cfm_types::cp_cfm_get_info
subroutine, public cp_cfm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, matrix_struct, para_env)
Returns information about a full matrix.
Definition cp_cfm_types.F:603
cp_cfm_types::cp_cfm_to_fm
subroutine, public cp_cfm_to_fm(msource, mtargetr, mtargeti)
Copy real and imaginary parts of a complex full matrix into separate real-value full matrices.
Definition cp_cfm_types.F:761
cp_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:1219
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:368
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:1073
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1181
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1119
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:251
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:214
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:1885
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:167
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:1665
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:563
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:1009
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:1057
cp_fm_types::cp_fm_set_all
subroutine, public cp_fm_set_all(matrix, alpha, beta)
set all elements of a matrix to the same value, and optionally the diagonal to a different one
Definition cp_fm_types.F:528
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:164
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_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:1063
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:1743
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:373
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition parallel_gemm_api.F:14
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:989
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:849
qs_diis::qs_diis_b_clear
pure subroutine, public qs_diis_b_clear(diis_buffer)
clears the buffer
Definition qs_diis.F:519
qs_diis::qs_diis_b_create
subroutine, public qs_diis_b_create(diis_buffer, nbuffer)
Allocates an SCF DIIS buffer.
Definition qs_diis.F:103
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:546
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)
Calculate and store the error for a given k-point.
Definition qs_diis.F:1013
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:867
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)
Update the SCF DIIS buffer, and if appropriate does a diis step, for k-points.
Definition qs_diis.F:1100
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:230
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:833
qs_diis::qs_diis_b_clear_kp
pure subroutine, public qs_diis_b_clear_kp(diis_buffer)
clears the buffer
Definition qs_diis.F:975
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, 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, 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)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:514
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
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:68
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:113
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:763
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:217
qs_mo_types::mo_set_type
Definition qs_mo_types.F:46