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qs_diis.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 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_to_cfm,&
27 cp_cfm_type
28 USE cp_dbcsr_api, ONLY: &
29 dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_multiply, dbcsr_p_type, dbcsr_release, &
30 dbcsr_set, dbcsr_transposed, dbcsr_type
31 USE cp_dbcsr_contrib, ONLY: dbcsr_dot,&
32 dbcsr_maxabs
33 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm
34 USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale,&
35 cp_fm_scale_and_add,&
36 cp_fm_symm,&
37 cp_fm_trace
38 USE cp_fm_struct, ONLY: cp_fm_struct_type
39 USE cp_fm_types, ONLY: cp_fm_create,&
40 cp_fm_get_info,&
41 cp_fm_maxabsval,&
42 cp_fm_set_all,&
43 cp_fm_to_fm,&
44 cp_fm_type
45 USE cp_log_handling, ONLY: cp_get_default_logger,&
46 cp_logger_type,&
47 cp_to_string
48 USE cp_output_handling, ONLY: cp_print_key_finished_output,&
49 cp_print_key_unit_nr
50 USE dm_ls_scf_types, ONLY: ls_scf_env_type
51 USE input_section_types, ONLY: section_vals_type
52 USE kinds, ONLY: default_string_length,&
53 dp
54 USE local_gemm_api, ONLY: local_gemm_ctxt_type
55 USE mathlib, ONLY: diag_complex,&
56 diamat_all
57 USE message_passing, ONLY: mp_para_env_type
58 USE parallel_gemm_api, ONLY: parallel_gemm
59 USE qs_diis_types, ONLY: qs_diis_buffer_type,&
60 qs_diis_buffer_type_kp,&
61 qs_diis_buffer_type_sparse
62 USE qs_environment_types, ONLY: get_qs_env,&
63 qs_environment_type
64 USE qs_mo_types, ONLY: get_mo_set,&
65 mo_set_type
66 USE string_utilities, ONLY: compress
67#include "./base/base_uses.f90"
68
69 IMPLICIT NONE
70
71 PRIVATE
72
73 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_diis'
74
75 ! Public subroutines
76
77 PUBLIC :: qs_diis_b_clear, &
78 qs_diis_b_create, &
79 qs_diis_b_step
80 PUBLIC :: qs_diis_b_clear_sparse, &
81 qs_diis_b_create_sparse, &
82 qs_diis_b_step_4lscf
83 PUBLIC :: qs_diis_b_clear_kp, &
84 qs_diis_b_check_i_alloc_kp, &
85 qs_diis_b_create_kp, &
86 qs_diis_b_step_kp, &
87 qs_diis_b_calc_err_kp, &
88 qs_diis_b_info_kp
89
90CONTAINS
91
92! **************************************************************************************************
93!> \brief Allocates an SCF DIIS buffer
94!> \param diis_buffer the buffer to create
95!> \param nbuffer ...
96!> \par History
97!> 02.2003 created [fawzi]
98!> \author fawzi
99! **************************************************************************************************
100 SUBROUTINE qs_diis_b_create(diis_buffer, nbuffer)
101
102 TYPE(qs_diis_buffer_type), INTENT(OUT) :: diis_buffer
103 INTEGER, INTENT(in) :: nbuffer
104
105 CHARACTER(len=*), PARAMETER :: routinen = 'qs_diis_b_create'
106
107 INTEGER :: handle
108
109! -------------------------------------------------------------------------
110
111 CALL timeset(routinen, handle)
112
113 NULLIFY (diis_buffer%b_matrix)
114 NULLIFY (diis_buffer%error)
115 NULLIFY (diis_buffer%param)
116 diis_buffer%nbuffer = nbuffer
117 diis_buffer%ncall = 0
118
119 CALL timestop(handle)
120
121 END SUBROUTINE qs_diis_b_create
122
123! **************************************************************************************************
124!> \brief Allocate and initialize a DIIS buffer for nao*nao parameter
125!> variables and with a buffer size of nbuffer.
126!> \param diis_buffer the buffer to initialize
127!> \param matrix_struct the structure for the matrix of the buffer
128!> \param nspin ...
129!> \param scf_section ...
130!> \par History
131!> - Creation (07.05.2001, Matthias Krack)
132!> - Changed to BLACS matrix usage (08.06.2001,MK)
133!> - DIIS for ROKS (05.04.06,MK)
134!> \author Matthias Krack
135!> \note
136!> check to allocate matrixes only when needed, using a linked list?
137! **************************************************************************************************
138 SUBROUTINE qs_diis_b_check_i_alloc(diis_buffer, matrix_struct, nspin, &
139 scf_section)
140
141 TYPE(qs_diis_buffer_type), INTENT(INOUT) :: diis_buffer
142 TYPE(cp_fm_struct_type), POINTER :: matrix_struct
143 INTEGER, INTENT(IN) :: nspin
144 TYPE(section_vals_type), POINTER :: scf_section
145
146 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_diis_b_check_i_alloc'
147
148 INTEGER :: handle, ibuffer, ispin, nbuffer, &
149 output_unit
150 TYPE(cp_logger_type), POINTER :: logger
151
152! -------------------------------------------------------------------------
153
154 CALL timeset(routinen, handle)
155
156 logger => cp_get_default_logger()
157
158 nbuffer = diis_buffer%nbuffer
159
160 IF (.NOT. ASSOCIATED(diis_buffer%error)) THEN
161 ALLOCATE (diis_buffer%error(nbuffer, nspin))
162
163 DO ispin = 1, nspin
164 DO ibuffer = 1, nbuffer
165 CALL cp_fm_create(diis_buffer%error(ibuffer, ispin), &
166 name="qs_diis_b%error("// &
167 trim(adjustl(cp_to_string(ibuffer)))//","// &
168 trim(adjustl(cp_to_string(ibuffer)))//")", &
169 matrix_struct=matrix_struct)
170 END DO
171 END DO
172 END IF
173
174 IF (.NOT. ASSOCIATED(diis_buffer%param)) THEN
175 ALLOCATE (diis_buffer%param(nbuffer, nspin))
176
177 DO ispin = 1, nspin
178 DO ibuffer = 1, nbuffer
179 CALL cp_fm_create(diis_buffer%param(ibuffer, ispin), &
180 name="qs_diis_b%param("// &
181 trim(adjustl(cp_to_string(ibuffer)))//","// &
182 trim(adjustl(cp_to_string(ibuffer)))//")", &
183 matrix_struct=matrix_struct)
184 END DO
185 END DO
186 END IF
187
188 IF (.NOT. ASSOCIATED(diis_buffer%b_matrix)) THEN
189 ALLOCATE (diis_buffer%b_matrix(nbuffer + 1, nbuffer + 1))
190 diis_buffer%b_matrix = 0.0_dp
191 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%DIIS_INFO", &
192 extension=".scfLog")
193 IF (output_unit > 0) THEN
194 WRITE (unit=output_unit, fmt="(/,T9,A)") &
195 "DIIS | The SCF DIIS buffer was allocated and initialized"
196 END IF
197 CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
198 "PRINT%DIIS_INFO")
199 END IF
200
201 CALL timestop(handle)
202
203 END SUBROUTINE qs_diis_b_check_i_alloc
204
205! **************************************************************************************************
206!> \brief Update the SCF DIIS buffer, and if appropriate does a diis step.
207!> \param diis_buffer ...
208!> \param mo_array ...
209!> \param kc ...
210!> \param sc ...
211!> \param delta ...
212!> \param error_max ...
213!> \param diis_step ...
214!> \param eps_diis ...
215!> \param nmixing ...
216!> \param s_matrix ...
217!> \param scf_section ...
218!> \param roks ...
219!> \par History
220!> - Creation (07.05.2001, Matthias Krack)
221!> - Changed to BLACS matrix usage (08.06.2001, MK)
222!> - 03.2003 rewamped [fawzi]
223!> - Adapted for high-spin ROKS (08.04.06,MK)
224!> \author Matthias Krack
225! **************************************************************************************************
226 SUBROUTINE qs_diis_b_step(diis_buffer, mo_array, kc, sc, delta, error_max, &
227 diis_step, eps_diis, nmixing, s_matrix, scf_section, roks)
228
229 TYPE(qs_diis_buffer_type), POINTER :: diis_buffer
230 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mo_array
231 TYPE(cp_fm_type), DIMENSION(:), POINTER :: kc
232 TYPE(cp_fm_type), INTENT(IN) :: sc
233 REAL(kind=dp), INTENT(IN) :: delta
234 REAL(kind=dp), INTENT(OUT) :: error_max
235 LOGICAL, INTENT(OUT) :: diis_step
236 REAL(kind=dp), INTENT(IN) :: eps_diis
237 INTEGER, INTENT(IN), OPTIONAL :: nmixing
238 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
239 POINTER :: s_matrix
240 TYPE(section_vals_type), POINTER :: scf_section
241 LOGICAL, INTENT(IN), OPTIONAL :: roks
242
243 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_diis_b_step'
244 REAL(kind=dp), PARAMETER :: eigenvalue_threshold = 1.0e-12_dp
245
246 CHARACTER(LEN=2*default_string_length) :: message
247 INTEGER :: handle, homo, ib, imo, ispin, jb, &
248 my_nmixing, nao, nb, nb1, nmo, nspin, &
249 output_unit
250 LOGICAL :: eigenvectors_discarded, my_roks
251 REAL(kind=dp) :: maxocc, tmp
252 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: ev, occ, traces
253 REAL(kind=dp), DIMENSION(:), POINTER :: occa, occb
254 REAL(kind=dp), DIMENSION(:, :), POINTER :: a, b
255 TYPE(cp_fm_struct_type), POINTER :: matrix_struct
256 TYPE(cp_fm_type), POINTER :: c, new_errors, parameters
257 TYPE(cp_logger_type), POINTER :: logger
258
259! -------------------------------------------------------------------------
260
261 CALL timeset(routinen, handle)
262
263 nspin = SIZE(mo_array)
264 diis_step = .false.
265
266 IF (PRESENT(roks)) THEN
267 my_roks = .true.
268 nspin = 1
269 ELSE
270 my_roks = .false.
271 END IF
272
273 my_nmixing = 2
274 IF (PRESENT(nmixing)) my_nmixing = nmixing
275
276 NULLIFY (c, new_errors, parameters, matrix_struct, a, b, occa, occb)
277 logger => cp_get_default_logger()
278
279 ! Quick return, if no DIIS is requested
280
281 IF (diis_buffer%nbuffer < 1) THEN
282 CALL timestop(handle)
283 RETURN
284 END IF
285
286 CALL cp_fm_get_info(kc(1), &
287 matrix_struct=matrix_struct)
288 CALL qs_diis_b_check_i_alloc(diis_buffer, &
289 matrix_struct=matrix_struct, &
290 nspin=nspin, &
291 scf_section=scf_section)
292
293 error_max = 0.0_dp
294
295 ib = modulo(diis_buffer%ncall, diis_buffer%nbuffer) + 1
296 diis_buffer%ncall = diis_buffer%ncall + 1
297 nb = min(diis_buffer%ncall, diis_buffer%nbuffer)
298
299 IF (PRESENT(s_matrix)) THEN
300 IF (.NOT. ALLOCATED(diis_buffer%overlap_copy_plan)) ALLOCATE (diis_buffer%overlap_copy_plan)
301 END IF
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, diis_buffer%overlap_copy_plan, check_plan=.true.)
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, diis_buffer%overlap_copy_plan, check_plan=.true.)
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 ALLOCATE (traces(nb))
413 b(1:nb, ib) = 0.0_dp
414 ! Batch history traces, but avoid starting OpenMP for a single entry.
415 DO ispin = 1, nspin
416 IF (nb == 1) THEN
417 CALL cp_fm_trace(diis_buffer%error(1, ispin), diis_buffer%error(ib, ispin), traces(1))
418 ELSE
419 CALL cp_fm_trace(diis_buffer%error(1:nb, ispin), diis_buffer%error(ib, ispin), traces)
420 END IF
421 b(1:nb, ib) = b(1:nb, ib) + traces(:)
422 END DO
423 DEALLOCATE (traces)
424
425 DO jb = 1, nb
426 b(ib, jb) = b(jb, ib)
427 END DO
428
429 ELSE
430
431 diis_step = .false.
432
433 END IF
434
435 ! Perform DIIS step
436
437 IF (diis_step) THEN
438
439 nb1 = nb + 1
440
441 ALLOCATE (a(nb1, nb1))
442 ALLOCATE (b(nb1, nb1))
443 ALLOCATE (ev(nb1))
444
445 ! Set up the linear DIIS equation system
446
447 b(1:nb, 1:nb) = diis_buffer%b_matrix(1:nb, 1:nb)
448
449 b(1:nb, nb1) = -1.0_dp
450 b(nb1, 1:nb) = -1.0_dp
451 b(nb1, nb1) = 0.0_dp
452
453 ! Solve the linear DIIS equation system
454
455 ev(1:nb1) = 0.0_dp
456 CALL diamat_all(b(1:nb1, 1:nb1), ev(1:nb1))
457
458 a(1:nb1, 1:nb1) = b(1:nb1, 1:nb1)
459
460 eigenvectors_discarded = .false.
461
462 DO jb = 1, nb1
463 IF (abs(ev(jb)) < eigenvalue_threshold) THEN
464 IF (output_unit > 0) THEN
465 IF (.NOT. eigenvectors_discarded) THEN
466 WRITE (unit=output_unit, fmt="(T9,A)") &
467 "DIIS | Checking eigenvalues of the DIIS error matrix"
468 END IF
469 WRITE (unit=message, fmt="(T9,A,I6,A,ES10.1,A,ES10.1)") &
470 "DIIS | Eigenvalue ", jb, " = ", ev(jb), " is smaller than "// &
471 "threshold ", eigenvalue_threshold
472 CALL compress(message)
473 WRITE (unit=output_unit, fmt="(T9,A)") trim(message)
474 eigenvectors_discarded = .true.
475 END IF
476 a(1:nb1, jb) = 0.0_dp
477 ELSE
478 a(1:nb1, jb) = a(1:nb1, jb)/ev(jb)
479 END IF
480 END DO
481
482 IF ((output_unit > 0) .AND. eigenvectors_discarded) THEN
483 WRITE (unit=output_unit, fmt="(T9,A,/)") &
484 "DIIS | The corresponding eigenvectors were discarded"
485 END IF
486
487 ev(1:nb) = matmul(a(1:nb, 1:nb1), b(nb1, 1:nb1))
488
489 ! Update Kohn-Sham matrix
490
491 DO ispin = 1, nspin
492 CALL cp_fm_set_all(kc(ispin), 0.0_dp)
493 DO jb = 1, nb
494 parameters => diis_buffer%param(jb, ispin)
495 CALL cp_fm_scale_and_add(1.0_dp, kc(ispin), -ev(jb), parameters)
496 END DO
497 END DO
498
499 DEALLOCATE (a)
500 DEALLOCATE (b)
501 DEALLOCATE (ev)
502
503 ELSE
504
505 DO ispin = 1, nspin
506 parameters => diis_buffer%param(ib, ispin)
507 CALL cp_fm_to_fm(parameters, kc(ispin))
508 END DO
509
510 END IF
511
512 CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
513 "PRINT%DIIS_INFO")
514
515 CALL timestop(handle)
516
517 END SUBROUTINE qs_diis_b_step
518
519! **************************************************************************************************
520!> \brief clears the buffer
521!> \param diis_buffer the buffer to clear
522!> \par History
523!> 02.2003 created [fawzi]
524!> \author fawzi
525! **************************************************************************************************
526 PURE SUBROUTINE qs_diis_b_clear(diis_buffer)
527
528 TYPE(qs_diis_buffer_type), INTENT(INOUT) :: diis_buffer
529
530 diis_buffer%ncall = 0
531
532 END SUBROUTINE qs_diis_b_clear
533
534! **************************************************************************************************
535!> \brief Update the SCF DIIS buffer in linear scaling SCF (LS-SCF),
536!> and if appropriate does a diis step.
537!> \param diis_buffer ...
538!> \param qs_env ...
539!> \param ls_scf_env ...
540!> \param unit_nr ...
541!> \param iscf ...
542!> \param diis_step ...
543!> \param eps_diis ...
544!> \param nmixing ...
545!> \param s_matrix ...
546!> \param threshold ...
547!> \par History
548!> - Adapted for LS-SCF (10-11-14) from qs_diis_b_step
549!> \author Fredy W. Aquino
550! **************************************************************************************************
551
552 SUBROUTINE qs_diis_b_step_4lscf(diis_buffer, qs_env, ls_scf_env, unit_nr, iscf, &
553 diis_step, eps_diis, nmixing, s_matrix, threshold)
554! Note.- Input: ls_scf_env%matrix_p(ispin) , Density Matrix
555! matrix_ks (from qs_env) , Kohn-Sham Matrix (IN/OUT)
556
557 TYPE(qs_diis_buffer_type_sparse), POINTER :: diis_buffer
558 TYPE(qs_environment_type), POINTER :: qs_env
559 TYPE(ls_scf_env_type) :: ls_scf_env
560 INTEGER, INTENT(IN) :: unit_nr, iscf
561 LOGICAL, INTENT(OUT) :: diis_step
562 REAL(kind=dp), INTENT(IN) :: eps_diis
563 INTEGER, INTENT(IN), OPTIONAL :: nmixing
564 TYPE(dbcsr_type), OPTIONAL :: s_matrix
565 REAL(kind=dp), INTENT(IN) :: threshold
566
567 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_diis_b_step_4lscf'
568 REAL(kind=dp), PARAMETER :: eigenvalue_threshold = 1.0e-12_dp
569
570 INTEGER :: handle, ib, ispin, jb, my_nmixing, nb, &
571 nb1, nspin
572 REAL(kind=dp) :: error_max, tmp
573 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: ev
574 REAL(kind=dp), DIMENSION(:, :), POINTER :: a, b
575 TYPE(cp_logger_type), POINTER :: logger
576 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
577 TYPE(dbcsr_type) :: matrix_kserr_t, matrix_tmp
578 TYPE(dbcsr_type), POINTER :: new_errors, old_errors, parameters
579 TYPE(mp_para_env_type), POINTER :: para_env
580
581 CALL timeset(routinen, handle)
582 IF (ls_scf_env%do_pao) THEN
583 cpabort("LS_SCF%LS_DIIS not compatible with PAO")
584 END IF
585 nspin = ls_scf_env%nspins
586 diis_step = .false.
587 my_nmixing = 2
588 IF (PRESENT(nmixing)) my_nmixing = nmixing
589 NULLIFY (new_errors, old_errors, parameters, a, b)
590 logger => cp_get_default_logger()
591 ! Quick return, if no DIIS is requested
592 IF (diis_buffer%nbuffer < 1) THEN
593 CALL timestop(handle)
594 RETURN
595 END IF
596
597! Getting current Kohn-Sham matrix from qs_env
598 CALL get_qs_env(qs_env, &
599 para_env=para_env, &
600 matrix_ks=matrix_ks)
601 CALL qs_diis_b_check_i_alloc_sparse( &
602 diis_buffer, &
603 ls_scf_env, &
604 nspin)
605 error_max = 0.0_dp
606
607 ib = modulo(diis_buffer%ncall, diis_buffer%nbuffer) + 1
608 diis_buffer%ncall = diis_buffer%ncall + 1
609 nb = min(diis_buffer%ncall, diis_buffer%nbuffer)
610! Create scratch arrays
611 CALL dbcsr_create(matrix_tmp, &
612 template=ls_scf_env%matrix_ks(1), &
613 matrix_type='N')
614 CALL dbcsr_set(matrix_tmp, 0.0_dp) ! reset matrix
615 CALL dbcsr_create(matrix_kserr_t, &
616 template=ls_scf_env%matrix_ks(1), &
617 matrix_type='N')
618 CALL dbcsr_set(matrix_kserr_t, 0.0_dp) ! reset matrix
619
620 DO ispin = 1, nspin ! ------ Loop-ispin----START
621
622 new_errors => diis_buffer%error(ib, ispin)%matrix
623 parameters => diis_buffer%param(ib, ispin)%matrix
624 ! Copy the Kohn-Sham matrix K to the DIIS buffer
625 CALL dbcsr_copy(parameters, & ! out
626 matrix_ks(ispin)%matrix) ! in
627
628 IF (PRESENT(s_matrix)) THEN ! if-s_matrix ---------- START
629! Calculate Kohn-Sham error (non-orthogonal)= K*P*S-(K*P*S)^T
630! matrix_tmp = P*S
631 CALL dbcsr_multiply("N", "N", &
632 1.0_dp, ls_scf_env%matrix_p(ispin), &
633 s_matrix, &
634 0.0_dp, matrix_tmp, &
635 filter_eps=threshold)
636! new_errors= K*P*S
637 CALL dbcsr_multiply("N", "N", &
638 1.0_dp, matrix_ks(ispin)%matrix, &
639 matrix_tmp, &
640 0.0_dp, new_errors, &
641 filter_eps=threshold)
642! matrix_KSerr_t= transpose(K*P*S)
643 CALL dbcsr_transposed(matrix_kserr_t, &
644 new_errors)
645! new_errors=K*P*S-transpose(K*P*S)
646 CALL dbcsr_add(new_errors, &
647 matrix_kserr_t, &
648 1.0_dp, -1.0_dp)
649 ELSE ! if-s_matrix ---------- MID
650! Calculate Kohn-Sham error (orthogonal)= K*P - P*K
651! new_errors=K*P
652 CALL dbcsr_multiply("N", "N", &
653 1.0_dp, matrix_ks(ispin)%matrix, &
654 ls_scf_env%matrix_p(ispin), &
655 0.0_dp, new_errors, &
656 filter_eps=threshold)
657! matrix_KSerr_t= transpose(K*P)
658 CALL dbcsr_transposed(matrix_kserr_t, &
659 new_errors)
660! new_errors=K*P-transpose(K*P)
661 CALL dbcsr_add(new_errors, &
662 matrix_kserr_t, &
663 1.0_dp, -1.0_dp)
664 END IF ! if-s_matrix ---------- END
665
666 tmp = dbcsr_maxabs(new_errors)
667 error_max = max(error_max, tmp)
668
669 END DO ! ------ Loop-ispin----END
670
671 ! Check, if a DIIS step is appropriate
672
673 diis_step = (diis_buffer%ncall >= my_nmixing)
674
675 IF (unit_nr > 0) THEN
676 WRITE (unit_nr, '(A29,I3,A3,4(I3,A1))') &
677 "DIIS: (ncall,nbuffer,ib,nb)=(", iscf, ")=(", &
678 diis_buffer%ncall, ",", diis_buffer%nbuffer, ",", ib, ",", nb, ")"
679 WRITE (unit_nr, '(A57,I3,A3,L1,A1,F10.8,A1,F4.2,A1,L1,A1)') &
680 "DIIS: (diis_step,error_max,eps_diis,error_max<eps_diis)=(", &
681 iscf, ")=(", diis_step, ",", error_max, ",", eps_diis, ",", &
682 (error_max < eps_diis), ")"
683 WRITE (unit_nr, '(A75)') &
684 "DIIS: diis_step=T : Perform DIIS error_max<eps_diis=T : Update DIIS buffer"
685 END IF
686
687 ! Update the SCF DIIS buffer
688 IF (error_max < eps_diis) THEN
689 b => diis_buffer%b_matrix
690 DO jb = 1, nb
691 b(jb, ib) = 0.0_dp
692 DO ispin = 1, nspin
693 old_errors => diis_buffer%error(jb, ispin)%matrix
694 new_errors => diis_buffer%error(ib, ispin)%matrix
695 CALL dbcsr_dot(old_errors, &
696 new_errors, &
697 tmp) ! out : < f_i | f_j >
698 b(jb, ib) = b(jb, ib) + tmp
699 END DO ! end-loop-ispin
700 b(ib, jb) = b(jb, ib)
701 END DO ! end-loop-jb
702 ELSE
703 diis_step = .false.
704 END IF
705
706 ! Perform DIIS step
707 IF (diis_step) THEN
708 nb1 = nb + 1
709 ALLOCATE (a(nb1, nb1))
710 ALLOCATE (b(nb1, nb1))
711 ALLOCATE (ev(nb1))
712 ! Set up the linear DIIS equation system
713 b(1:nb, 1:nb) = diis_buffer%b_matrix(1:nb, 1:nb)
714 b(1:nb, nb1) = -1.0_dp
715 b(nb1, 1:nb) = -1.0_dp
716 b(nb1, nb1) = 0.0_dp
717 ! Solve the linear DIIS equation system
718 CALL diamat_all(b(1:nb1, 1:nb1), ev(1:nb1))
719 a(1:nb1, 1:nb1) = b(1:nb1, 1:nb1)
720 DO jb = 1, nb1
721 IF (abs(ev(jb)) < eigenvalue_threshold) THEN
722 a(1:nb1, jb) = 0.0_dp
723 ELSE
724 a(1:nb1, jb) = a(1:nb1, jb)/ev(jb)
725 END IF
726 END DO ! end-loop-jb
727
728 ev(1:nb) = matmul(a(1:nb, 1:nb1), b(nb1, 1:nb1))
729
730 ! Update Kohn-Sham matrix
731 IF (iscf >= ls_scf_env%iter_ini_diis) THEN ! if-iscf-to-updateKS------ START
732
733 IF (unit_nr > 0) THEN
734 WRITE (unit_nr, '(A40,I3)') 'DIIS: Updating Kohn-Sham matrix at iscf=', iscf
735 END IF
736
737 DO ispin = 1, nspin
738 CALL dbcsr_set(matrix_ks(ispin)%matrix, & ! reset matrix
739 0.0_dp)
740 DO jb = 1, nb
741 parameters => diis_buffer%param(jb, ispin)%matrix
742 CALL dbcsr_add(matrix_ks(ispin)%matrix, parameters, &
743 1.0_dp, -ev(jb))
744 END DO ! end-loop-jb
745 END DO ! end-loop-ispin
746 END IF ! if-iscf-to-updateKS------ END
747
748 DEALLOCATE (a)
749 DEALLOCATE (b)
750 DEALLOCATE (ev)
751
752 ELSE
753 DO ispin = 1, nspin
754 parameters => diis_buffer%param(ib, ispin)%matrix
755 CALL dbcsr_copy(parameters, & ! out
756 matrix_ks(ispin)%matrix) ! in
757 END DO ! end-loop-ispin
758 END IF
759 CALL dbcsr_release(matrix_tmp)
760 CALL dbcsr_release(matrix_kserr_t)
761 CALL timestop(handle)
762
763 END SUBROUTINE qs_diis_b_step_4lscf
764
765! **************************************************************************************************
766!> \brief Allocate and initialize a DIIS buffer with a buffer size of nbuffer.
767!> \param diis_buffer the buffer to initialize
768!> \param ls_scf_env ...
769!> \param nspin ...
770!> \par History
771!> - Adapted from qs_diis_b_check_i_alloc for sparse matrices and
772!> used in LS-SCF module (ls_scf_main) (10-11-14)
773!> \author Fredy W. Aquino
774!> \note
775!> check to allocate matrices only when needed
776! **************************************************************************************************
777
778 SUBROUTINE qs_diis_b_check_i_alloc_sparse(diis_buffer, ls_scf_env, &
779 nspin)
780
781 TYPE(qs_diis_buffer_type_sparse), INTENT(INOUT) :: diis_buffer
782 TYPE(ls_scf_env_type) :: ls_scf_env
783 INTEGER, INTENT(IN) :: nspin
784
785 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_diis_b_check_i_alloc_sparse'
786
787 INTEGER :: handle, ibuffer, ispin, nbuffer
788 TYPE(cp_logger_type), POINTER :: logger
789
790! -------------------------------------------------------------------------
791
792 CALL timeset(routinen, handle)
793
794 logger => cp_get_default_logger()
795
796 nbuffer = diis_buffer%nbuffer
797
798 IF (.NOT. ASSOCIATED(diis_buffer%error)) THEN
799 ALLOCATE (diis_buffer%error(nbuffer, nspin))
800
801 DO ispin = 1, nspin
802 DO ibuffer = 1, nbuffer
803 ALLOCATE (diis_buffer%error(ibuffer, ispin)%matrix)
804
805 CALL dbcsr_create(diis_buffer%error(ibuffer, ispin)%matrix, &
806 template=ls_scf_env%matrix_ks(1), &
807 matrix_type='N')
808 END DO
809 END DO
810 END IF
811
812 IF (.NOT. ASSOCIATED(diis_buffer%param)) THEN
813 ALLOCATE (diis_buffer%param(nbuffer, nspin))
814
815 DO ispin = 1, nspin
816 DO ibuffer = 1, nbuffer
817 ALLOCATE (diis_buffer%param(ibuffer, ispin)%matrix)
818 CALL dbcsr_create(diis_buffer%param(ibuffer, ispin)%matrix, &
819 template=ls_scf_env%matrix_ks(1), &
820 matrix_type='N')
821 END DO
822 END DO
823 END IF
824
825 IF (.NOT. ASSOCIATED(diis_buffer%b_matrix)) THEN
826 ALLOCATE (diis_buffer%b_matrix(nbuffer + 1, nbuffer + 1))
827
828 diis_buffer%b_matrix = 0.0_dp
829 END IF
830
831 CALL timestop(handle)
832
833 END SUBROUTINE qs_diis_b_check_i_alloc_sparse
834
835! **************************************************************************************************
836!> \brief clears the DIIS buffer in LS-SCF calculation
837!> \param diis_buffer the buffer to clear
838!> \par History
839!> 10-11-14 created [FA] modified from qs_diis_b_clear
840!> \author Fredy W. Aquino
841! **************************************************************************************************
842
843 PURE SUBROUTINE qs_diis_b_clear_sparse(diis_buffer)
844
845 TYPE(qs_diis_buffer_type_sparse), INTENT(INOUT) :: diis_buffer
846
847 diis_buffer%ncall = 0
848
849 END SUBROUTINE qs_diis_b_clear_sparse
850
851! **************************************************************************************************
852!> \brief Allocates an SCF DIIS buffer for LS-SCF calculation
853!> \param diis_buffer the buffer to create
854!> \param nbuffer ...
855!> \par History
856!> 10-11-14 created [FA] modified from qs_diis_b_create
857!> \author Fredy W. Aquino
858! **************************************************************************************************
859 PURE SUBROUTINE qs_diis_b_create_sparse(diis_buffer, nbuffer)
860
861 TYPE(qs_diis_buffer_type_sparse), INTENT(OUT) :: diis_buffer
862 INTEGER, INTENT(in) :: nbuffer
863
864 NULLIFY (diis_buffer%b_matrix)
865 NULLIFY (diis_buffer%error)
866 NULLIFY (diis_buffer%param)
867 diis_buffer%nbuffer = nbuffer
868 diis_buffer%ncall = 0
869
870 END SUBROUTINE qs_diis_b_create_sparse
871
872! **************************************************************************************************
873!> \brief Allocates an SCF DIIS buffer for k-points
874!> \param diis_buffer the buffer to create
875!> \param nbuffer ...
876! **************************************************************************************************
877 SUBROUTINE qs_diis_b_create_kp(diis_buffer, nbuffer)
878
879 TYPE(qs_diis_buffer_type_kp), INTENT(OUT) :: diis_buffer
880 INTEGER, INTENT(in) :: nbuffer
881
882 NULLIFY (diis_buffer%b_matrix)
883 NULLIFY (diis_buffer%error)
884 NULLIFY (diis_buffer%param)
885 NULLIFY (diis_buffer%smat)
886 diis_buffer%nbuffer = nbuffer
887 diis_buffer%ncall = 0
888
889 END SUBROUTINE qs_diis_b_create_kp
890
891! **************************************************************************************************
892!> \brief Allocate and initialize a DIIS buffer for nao*nao parameter
893!> variables and with a buffer size of nbuffer, in the k-point case
894!> \param diis_buffer the buffer to initialize
895!> \param matrix_struct the structure for the matrix of the buffer note: this is in the kp subgroup
896!> \param nspin ...
897!> \param nkp ...
898!> \param scf_section ...
899! **************************************************************************************************
900 SUBROUTINE qs_diis_b_check_i_alloc_kp(diis_buffer, matrix_struct, nspin, nkp, scf_section)
901
902 TYPE(qs_diis_buffer_type_kp), INTENT(INOUT) :: diis_buffer
903 TYPE(cp_fm_struct_type), POINTER :: matrix_struct
904 INTEGER, INTENT(IN) :: nspin, nkp
905 TYPE(section_vals_type), POINTER :: scf_section
906
907 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_diis_b_check_i_alloc_kp'
908
909 INTEGER :: handle, ibuffer, ikp, ispin, nbuffer, &
910 output_unit
911 TYPE(cp_logger_type), POINTER :: logger
912
913! -------------------------------------------------------------------------
914
915 CALL timeset(routinen, handle)
916
917 logger => cp_get_default_logger()
918
919 nbuffer = diis_buffer%nbuffer
920
921 IF (.NOT. ASSOCIATED(diis_buffer%error)) THEN
922 ALLOCATE (diis_buffer%error(nbuffer, nspin, nkp))
923
924 DO ikp = 1, nkp
925 DO ispin = 1, nspin
926 DO ibuffer = 1, nbuffer
927 CALL cp_cfm_create(diis_buffer%error(ibuffer, ispin, ikp), &
928 name="qs_diis_b%error("// &
929 trim(adjustl(cp_to_string(ibuffer)))//","// &
930 trim(adjustl(cp_to_string(ibuffer)))//")", &
931 matrix_struct=matrix_struct)
932 END DO
933 END DO
934 END DO
935 END IF
936
937 IF (.NOT. ASSOCIATED(diis_buffer%param)) THEN
938 ALLOCATE (diis_buffer%param(nbuffer, nspin, nkp))
939
940 DO ikp = 1, nkp
941 DO ispin = 1, nspin
942 DO ibuffer = 1, nbuffer
943 CALL cp_cfm_create(diis_buffer%param(ibuffer, ispin, ikp), &
944 name="qs_diis_b%param("// &
945 trim(adjustl(cp_to_string(ibuffer)))//","// &
946 trim(adjustl(cp_to_string(ibuffer)))//")", &
947 matrix_struct=matrix_struct)
948 END DO
949 END DO
950 END DO
951 END IF
952
953 IF (.NOT. ASSOCIATED(diis_buffer%smat)) THEN
954 ALLOCATE (diis_buffer%smat(nkp))
955 DO ikp = 1, nkp
956 CALL cp_cfm_create(diis_buffer%smat(ikp), &
957 name="kp_cfm_smat("//trim(cp_to_string(ikp))//")", &
958 matrix_struct=matrix_struct)
959 END DO
960 END IF
961
962 IF (.NOT. ASSOCIATED(diis_buffer%b_matrix)) THEN
963 ALLOCATE (diis_buffer%b_matrix(nbuffer + 1, nbuffer + 1))
964 diis_buffer%b_matrix = 0.0_dp
965 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%DIIS_INFO", &
966 extension=".scfLog")
967 IF (output_unit > 0) THEN
968 WRITE (unit=output_unit, fmt="(/,T9,A)") &
969 "DIIS | The SCF DIIS buffer was allocated and initialized"
970 END IF
971 CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
972 "PRINT%DIIS_INFO")
973 END IF
974
975 CALL timestop(handle)
976
977 END SUBROUTINE qs_diis_b_check_i_alloc_kp
978
979! **************************************************************************************************
980!> \brief clears the buffer
981!> \param diis_buffer the buffer to clear
982! **************************************************************************************************
983 PURE SUBROUTINE qs_diis_b_clear_kp(diis_buffer)
984
985 TYPE(qs_diis_buffer_type_kp), INTENT(INOUT) :: diis_buffer
986
987 diis_buffer%ncall = 0
988
989 END SUBROUTINE qs_diis_b_clear_kp
990
991! **************************************************************************************************
992!> \brief Update info about the current buffer step ib and the current number of buffers nb
993!> \param diis_buffer ...
994!> \param ib ...
995!> \param nb ...
996! **************************************************************************************************
997 SUBROUTINE qs_diis_b_info_kp(diis_buffer, ib, nb)
998 TYPE(qs_diis_buffer_type_kp), POINTER :: diis_buffer
999 INTEGER, INTENT(OUT) :: ib, nb
1000
1001 ib = modulo(diis_buffer%ncall, diis_buffer%nbuffer) + 1
1002 diis_buffer%ncall = diis_buffer%ncall + 1
1003 nb = min(diis_buffer%ncall, diis_buffer%nbuffer)
1004
1005 END SUBROUTINE qs_diis_b_info_kp
1006
1007! **************************************************************************************************
1008!> \brief Calculate and store the error for a given k-point
1009!> \param diis_buffer ...
1010!> \param ib ...
1011!> \param mos ...
1012!> \param kc ...
1013!> \param sc ...
1014!> \param ispin ...
1015!> \param ikp ...
1016!> \param cmos caller-owned scratch; the controller preallocates it and the DIIS buffer
1017!> \param real_wfn ...
1018!> \param local use local GEMM on a one-rank k-point group
1019!> \param gemm_ctx private local GEMM context, unused for distributed groups
1020!> \note We assume that we always have an overlap matrix.
1021!> TODO: do we need to pass the kp weight for the back Fourier transform?
1022! **************************************************************************************************
1023 SUBROUTINE qs_diis_b_calc_err_kp(diis_buffer, ib, mos, kc, sc, ispin, ikp, cmos, real_wfn, local, gemm_ctx)
1024 TYPE(qs_diis_buffer_type_kp), POINTER :: diis_buffer
1025 INTEGER, INTENT(IN) :: ib
1026 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1027 TYPE(cp_cfm_type), INTENT(INOUT) :: kc, sc
1028 INTEGER, INTENT(IN) :: ispin, ikp
1029 TYPE(cp_cfm_type), INTENT(INOUT) :: cmos
1030 LOGICAL, INTENT(IN), OPTIONAL :: real_wfn, local
1031 TYPE(local_gemm_ctxt_type), INTENT(INOUT) :: gemm_ctx
1032
1033 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_diis_b_calc_err_kp'
1034
1035 INTEGER :: handle, homo, nao
1036 LOGICAL :: my_real_wfn
1037 REAL(dp) :: maxocc
1038 TYPE(cp_cfm_type), POINTER :: new_errors, parameters, smat
1039 TYPE(cp_fm_type), POINTER :: rmos
1040
1041 NULLIFY (rmos, parameters, new_errors, smat)
1042
1043 CALL timeset(routinen, handle)
1044 my_real_wfn = .false.
1045 IF (PRESENT(real_wfn)) my_real_wfn = real_wfn
1046
1047 !Calculate the error for this given k-point, store the KS matrix as well as the ovlp matrix
1048 !All of this happens within the kp subgroups
1049
1050 ! Quick return, if no DIIS is requested
1051 IF (diis_buffer%nbuffer < 1) THEN
1052 CALL timestop(handle)
1053 RETURN
1054 END IF
1055 CALL get_mo_set(mos(ispin), nao=nao, homo=homo, maxocc=maxocc)
1056
1057 IF (my_real_wfn) THEN
1058 CALL get_mo_set(mos(ispin), mo_coeff=rmos)
1059 CALL cp_cfm_scale_and_add_fm(cmplx(0.0_dp, kind=dp), cmos, &
1060 cmplx(1.0_dp, kind=dp), rmos)
1061 ELSE
1062 CALL cp_cfm_to_cfm(mos(ispin)%cmo_coeff, cmos)
1063 END IF
1064
1065 new_errors => diis_buffer%error(ib, ispin, ikp)
1066 parameters => diis_buffer%param(ib, ispin, ikp)
1067 smat => diis_buffer%smat(ikp)
1068
1069 !copy the KS and overlap matrices to the DIIS buffer
1070 CALL cp_cfm_to_cfm(kc, parameters)
1071 CALL cp_cfm_to_cfm(sc, smat)
1072
1073 ! KC <- K*C; SC <- S*C. Retain the existing factor of two in SC.
1074 ! new_errors <- KC*(SC)^H - SC*(KC)^H.
1075 IF (local) THEN
1076 cpassert(product(parameters%matrix_struct%context%num_pe) == 1)
1077 cpassert(product(cmos%matrix_struct%context%num_pe) == 1)
1078 cpassert(product(kc%matrix_struct%context%num_pe) == 1)
1079 cpassert(product(smat%matrix_struct%context%num_pe) == 1)
1080 cpassert(product(sc%matrix_struct%context%num_pe) == 1)
1081 cpassert(product(new_errors%matrix_struct%context%num_pe) == 1)
1082 CALL gemm_ctx%gemm("N", "N", nao, homo, nao, cmplx(maxocc, kind=dp), &
1083 parameters%local_data, SIZE(parameters%local_data, 1), &
1084 cmos%local_data, SIZE(cmos%local_data, 1), (0.0_dp, 0.0_dp), &
1085 kc%local_data, SIZE(kc%local_data, 1))
1086 CALL gemm_ctx%gemm("N", "N", nao, homo, nao, (2.0_dp, 0.0_dp), &
1087 smat%local_data, SIZE(smat%local_data, 1), &
1088 cmos%local_data, SIZE(cmos%local_data, 1), (0.0_dp, 0.0_dp), &
1089 sc%local_data, SIZE(sc%local_data, 1))
1090 CALL gemm_ctx%gemm("N", "C", nao, nao, homo, (1.0_dp, 0.0_dp), &
1091 sc%local_data, SIZE(sc%local_data, 1), &
1092 kc%local_data, SIZE(kc%local_data, 1), (0.0_dp, 0.0_dp), &
1093 new_errors%local_data, SIZE(new_errors%local_data, 1))
1094 CALL gemm_ctx%gemm("N", "C", nao, nao, homo, (1.0_dp, 0.0_dp), &
1095 kc%local_data, SIZE(kc%local_data, 1), &
1096 sc%local_data, SIZE(sc%local_data, 1), (-1.0_dp, 0.0_dp), &
1097 new_errors%local_data, SIZE(new_errors%local_data, 1))
1098 ELSE
1099 CALL parallel_gemm("N", "N", nao, homo, nao, cmplx(maxocc, kind=dp), parameters, cmos, (0.0_dp, 0.0_dp), kc)
1100 CALL parallel_gemm("N", "N", nao, homo, nao, (2.0_dp, 0.0_dp), smat, cmos, (0.0_dp, 0.0_dp), sc)
1101 CALL parallel_gemm("N", "C", nao, nao, homo, (1.0_dp, 0.0_dp), sc, kc, (0.0_dp, 0.0_dp), new_errors)
1102 CALL parallel_gemm("N", "C", nao, nao, homo, (1.0_dp, 0.0_dp), kc, sc, (-1.0_dp, 0.0_dp), new_errors)
1103 END IF
1104
1105 CALL timestop(handle)
1106
1107 END SUBROUTINE qs_diis_b_calc_err_kp
1108
1109! **************************************************************************************************
1110!> \brief Update the SCF DIIS buffer, and if appropriate does a diis step, for k-points
1111!> \param diis_buffer ...
1112!> \param coeffs ...
1113!> \param ib ...
1114!> \param nb ...
1115!> \param delta ...
1116!> \param error_max ...
1117!> \param diis_step ...
1118!> \param eps_diis ...
1119!> \param nspin ...
1120!> \param nkp ...
1121!> \param nkp_local ...
1122!> \param nmixing ...
1123!> \param scf_section ...
1124!> \param para_env_inter_kp communicator connecting the k-point groups
1125! **************************************************************************************************
1126 SUBROUTINE qs_diis_b_step_kp(diis_buffer, coeffs, ib, nb, delta, error_max, diis_step, eps_diis, &
1127 nspin, nkp, nkp_local, nmixing, scf_section, para_env_inter_kp)
1128
1129 TYPE(qs_diis_buffer_type_kp), POINTER :: diis_buffer
1130 COMPLEX(KIND=dp), DIMENSION(:), INTENT(INOUT) :: coeffs
1131 INTEGER, INTENT(IN) :: ib, nb
1132 REAL(kind=dp), INTENT(IN) :: delta
1133 REAL(kind=dp), INTENT(OUT) :: error_max
1134 LOGICAL, INTENT(OUT) :: diis_step
1135 REAL(kind=dp), INTENT(IN) :: eps_diis
1136 INTEGER, INTENT(IN) :: nspin, nkp, nkp_local
1137 INTEGER, INTENT(IN), OPTIONAL :: nmixing
1138 TYPE(section_vals_type), POINTER :: scf_section
1139 TYPE(mp_para_env_type), POINTER :: para_env_inter_kp
1140
1141 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_diis_b_step_kp'
1142 REAL(kind=dp), PARAMETER :: eigenvalue_threshold = 1.0e-12_dp
1143
1144 CHARACTER(LEN=2*default_string_length) :: message
1145 COMPLEX(KIND=dp) :: tmp
1146 COMPLEX(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: a, b
1147 INTEGER :: handle, ikp, ispin, jb, my_nmixing, nb1, &
1148 output_unit
1149 LOGICAL :: eigenvectors_discarded
1150 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: ev
1151 TYPE(cp_cfm_type), POINTER :: new_errors
1152 TYPE(cp_fm_struct_type), POINTER :: matrix_struct
1153 TYPE(cp_logger_type), POINTER :: logger
1154
1155 NULLIFY (matrix_struct, new_errors, logger)
1156
1157 CALL timeset(routinen, handle)
1158
1159 diis_step = .false.
1160
1161 my_nmixing = 2
1162 IF (PRESENT(nmixing)) my_nmixing = nmixing
1163
1164 logger => cp_get_default_logger()
1165
1166 ! Quick return, if no DIIS is requested
1167 IF (diis_buffer%nbuffer < 1) THEN
1168 CALL timestop(handle)
1169 RETURN
1170 END IF
1171
1172 ! Check, if a DIIS step is appropriate
1173 diis_step = ((diis_buffer%ncall >= my_nmixing) .AND. (delta < eps_diis))
1174
1175 ! Calculate the DIIS buffer, and update it if max_error < eps_diis
1176 CALL cp_cfm_get_info(diis_buffer%error(ib, 1, 1), matrix_struct=matrix_struct)
1177 ALLOCATE (b(nb, nb))
1178 b = 0.0_dp
1179 DO jb = 1, nb
1180 DO ikp = 1, nkp_local
1181 DO ispin = 1, nspin
1182 new_errors => diis_buffer%error(ib, ispin, ikp)
1183 CALL cp_cfm_trace(diis_buffer%error(jb, ispin, ikp), new_errors, tmp, &
1184 conjugate_a=.true., local=.true.)
1185 b(jb, ib) = b(jb, ib) + 1.0_dp/real(nkp, dp)*tmp
1186 END DO
1187 END DO
1188 END DO
1189 ! Accumulate local AO entries and k points first, then reduce the new history column.
1190 ! Each inter-group communicator contains one corresponding rank per k-point group.
1191 CALL matrix_struct%para_env%sum(b(:, ib))
1192 CALL para_env_inter_kp%sum(b(:, ib))
1193 DO jb = 1, nb
1194 b(ib, jb) = conjg(b(jb, ib))
1195 END DO
1196
1197 error_max = sqrt(real(b(ib, ib))**2 + aimag(b(ib, ib))**2)
1198
1199 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%DIIS_INFO", &
1200 extension=".scfLog")
1201 IF (output_unit > 0) THEN
1202 WRITE (unit=output_unit, fmt="(/,T9,A,I4,/,(T9,A,ES12.3))") &
1203 "DIIS | Current SCF DIIS buffer size: ", nb, &
1204 "DIIS | Maximum SCF DIIS error at last step: ", error_max, &
1205 "DIIS | Current SCF convergence: ", delta, &
1206 "DIIS | Threshold value for a DIIS step: ", eps_diis
1207 IF (error_max < eps_diis) THEN
1208 WRITE (unit=output_unit, fmt="(T9,A)") &
1209 "DIIS | => The SCF DIIS buffer will be updated"
1210 ELSE
1211 WRITE (unit=output_unit, fmt="(T9,A)") &
1212 "DIIS | => No update of the SCF DIIS buffer"
1213 END IF
1214 IF (diis_step .AND. (error_max < eps_diis)) THEN
1215 WRITE (unit=output_unit, fmt="(T9,A,/)") &
1216 "DIIS | => A SCF DIIS step will be performed"
1217 ELSE
1218 WRITE (unit=output_unit, fmt="(T9,A,/)") &
1219 "DIIS | => No SCF DIIS step will be performed"
1220 END IF
1221 END IF
1222
1223 ! Update the SCF DIIS buffer
1224 IF (error_max < eps_diis) THEN
1225 DO jb = 1, nb
1226 diis_buffer%b_matrix(ib, jb) = b(ib, jb)
1227 diis_buffer%b_matrix(jb, ib) = b(jb, ib)
1228 END DO
1229 ELSE
1230
1231 diis_step = .false.
1232 END IF
1233 DEALLOCATE (b)
1234
1235 ! Perform DIIS step
1236 IF (diis_step) THEN
1237
1238 nb1 = nb + 1
1239
1240 ALLOCATE (a(nb1, nb1))
1241 ALLOCATE (b(nb1, nb1))
1242 ALLOCATE (ev(nb1))
1243
1244 ! Set up the linear DIIS equation system
1245 b(1:nb, 1:nb) = diis_buffer%b_matrix(1:nb, 1:nb)
1246
1247 b(1:nb, nb1) = -1.0_dp
1248 b(nb1, 1:nb) = -1.0_dp
1249 b(nb1, nb1) = 0.0_dp
1250
1251 ! Solve the linear DIIS equation system
1252 ev(1:nb1) = 0.0_dp !eigenvalues
1253 a(1:nb1, 1:nb1) = 0.0_dp !eigenvectors
1254 CALL diag_complex(b(1:nb1, 1:nb1), a(1:nb1, 1:nb1), ev(1:nb1))
1255 b(1:nb1, 1:nb1) = a(1:nb1, 1:nb1)
1256
1257 eigenvectors_discarded = .false.
1258
1259 DO jb = 1, nb1
1260 IF (abs(ev(jb)) < eigenvalue_threshold) THEN
1261 IF (output_unit > 0) THEN
1262 IF (.NOT. eigenvectors_discarded) THEN
1263 WRITE (unit=output_unit, fmt="(T9,A)") &
1264 "DIIS | Checking eigenvalues of the DIIS error matrix"
1265 END IF
1266 WRITE (unit=message, fmt="(T9,A,I6,A,ES10.1,A,ES10.1)") &
1267 "DIIS | Eigenvalue ", jb, " = ", ev(jb), " is smaller than "// &
1268 "threshold ", eigenvalue_threshold
1269 CALL compress(message)
1270 WRITE (unit=output_unit, fmt="(T9,A)") trim(message)
1271 eigenvectors_discarded = .true.
1272 END IF
1273 a(1:nb1, jb) = 0.0_dp
1274 ELSE
1275 a(1:nb1, jb) = a(1:nb1, jb)/ev(jb)
1276 END IF
1277 END DO
1278
1279 IF ((output_unit > 0) .AND. eigenvectors_discarded) THEN
1280 WRITE (unit=output_unit, fmt="(T9,A,/)") &
1281 "DIIS | The corresponding eigenvectors were discarded"
1282 END IF
1283
1284 coeffs(1:nb) = -matmul(a(1:nb, 1:nb1), conjg(b(nb1, 1:nb1)))
1285 ELSE
1286
1287 coeffs(:) = 0.0_dp
1288 coeffs(ib) = 1.0_dp
1289 END IF
1290
1291 CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
1292 "PRINT%DIIS_INFO")
1293
1294 CALL timestop(handle)
1295
1296 END SUBROUTINE qs_diis_b_step_kp
1297END 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:126
cp_cfm_types::cp_cfm_to_cfm
Definition cp_cfm_types.F:57
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:194
cp_fm_basic_linalg::cp_fm_trace
Definition cp_fm_basic_linalg.F:79
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:85
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:353
cp_cfm_basic_linalg::cp_cfm_trace
subroutine, public cp_cfm_trace(matrix_a, matrix_b, trace, conjugate_a, local)
By default, returns the trace of matrix_a^T matrix_b, i.e sum_{i,j}(matrix_a(i,j)*matrix_b(i,...
Definition cp_cfm_basic_linalg.F:914
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, nrow, ncol, set_zero)
Creates a new full matrix with the given structure.
Definition cp_cfm_types.F:126
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:632
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:372
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, plan, check_plan)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:344
cp_fm_basic_linalg
Basic linear algebra operations for full matrices.
Definition cp_fm_basic_linalg.F:14
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:171
cp_fm_basic_linalg::cp_fm_column_scale
subroutine, public cp_fm_column_scale(matrixa, scaling, first_col, source)
Scales columns of the full matrix by corresponding factors.
Definition cp_fm_basic_linalg.F:1694
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:569
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:1046
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:1094
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:536
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:167
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_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:1156
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, file_access)
...
Definition cp_output_handling.F:935
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
local_gemm_api
Definition local_gemm_api.F:8
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:1909
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:383
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:998
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:860
qs_diis::qs_diis_b_calc_err_kp
subroutine, public qs_diis_b_calc_err_kp(diis_buffer, ib, mos, kc, sc, ispin, ikp, cmos, real_wfn, local, gemm_ctx)
Calculate and store the error for a given k-point.
Definition qs_diis.F:1024
qs_diis::qs_diis_b_clear
pure subroutine, public qs_diis_b_clear(diis_buffer)
clears the buffer
Definition qs_diis.F:527
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:1128
qs_diis::qs_diis_b_create
subroutine, public qs_diis_b_create(diis_buffer, nbuffer)
Allocates an SCF DIIS buffer.
Definition qs_diis.F:101
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:554
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:878
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:228
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:844
qs_diis::qs_diis_b_clear_kp
pure subroutine, public qs_diis_b_clear_kp(diis_buffer)
clears the buffer
Definition qs_diis.F:984
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:901
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:544
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count, cmo_coeff)
Get the components of a MO set data structure.
Definition qs_mo_types.F:440
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:70
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:116
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
local_gemm_api::local_gemm_ctxt_type
Definition local_gemm_api.F:47
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:774
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:75
qs_diis_types::qs_diis_buffer_type_sparse
build array of pointers to diis buffers for sparse matrix case
Definition qs_diis_types.F:60
qs_diis_types::qs_diis_buffer_type
keeps a buffer with the previous values of s,p,k
Definition qs_diis_types.F:44
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:223
qs_mo_types::mo_set_type
Definition qs_mo_types.F:53