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almo_scf_diis_types.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 A DIIS implementation for the ALMO-based SCF methods
10!> \par History
11!> 2011.12 created [Rustam Z Khaliullin]
12!> \author Rustam Z Khaliullin
13! **************************************************************************************************
14MODULE almo_scf_diis_types
15 USE cp_dbcsr_api, ONLY: dbcsr_add,&
16 dbcsr_copy,&
17 dbcsr_create,&
18 dbcsr_release,&
19 dbcsr_set,&
20 dbcsr_type
21 USE cp_dbcsr_contrib, ONLY: dbcsr_dot
22 USE cp_log_handling, ONLY: cp_get_default_logger,&
23 cp_logger_get_default_unit_nr,&
24 cp_logger_type
25 USE domain_submatrix_methods, ONLY: add_submatrices,&
26 copy_submatrices,&
27 init_submatrices,&
28 release_submatrices,&
29 set_submatrices
30 USE domain_submatrix_types, ONLY: domain_submatrix_type
31 USE kinds, ONLY: dp
32#include "./base/base_uses.f90"
33
34 IMPLICIT NONE
35
36 PRIVATE
37
38 INTEGER, PARAMETER :: diis_error_orthogonal = 1
39
40 INTEGER, PARAMETER :: diis_env_dbcsr = 1
41 INTEGER, PARAMETER :: diis_env_domain = 2
42
43 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'almo_scf_diis_types'
44
45 PUBLIC :: almo_scf_diis_type, &
46 almo_scf_diis_init, almo_scf_diis_release, almo_scf_diis_push, &
47 almo_scf_diis_extrapolate
48
49 INTERFACE almo_scf_diis_init
50 MODULE PROCEDURE almo_scf_diis_init_dbcsr
51 MODULE PROCEDURE almo_scf_diis_init_domain
52 END INTERFACE
53
54 TYPE almo_scf_diis_type
55
56 INTEGER :: diis_env_type = 0
57
58 INTEGER :: buffer_length = 0
59 INTEGER :: max_buffer_length = 0
60 !INTEGER, DIMENSION(:), ALLOCATABLE :: history_index
61
62 TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: m_var
63 TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: m_err
64
65 ! first dimension is history index, second - domain index
66 TYPE(domain_submatrix_type), DIMENSION(:, :), ALLOCATABLE :: d_var
67 TYPE(domain_submatrix_type), DIMENSION(:, :), ALLOCATABLE :: d_err
68
69 ! distributed matrix of error overlaps
70 TYPE(domain_submatrix_type), DIMENSION(:), ALLOCATABLE :: m_b
71
72 ! insertion point
73 INTEGER :: in_point = 0
74
75 ! in order to calculate the overlap between error vectors
76 ! it is desirable to know tensorial properties of the error
77 ! vector, e.g. convariant, contravariant, orthogonal
78 INTEGER :: error_type = 0
79
80 END TYPE almo_scf_diis_type
81
82CONTAINS
83
84! **************************************************************************************************
85!> \brief initializes the diis structure
86!> \param diis_env ...
87!> \param sample_err ...
88!> \param sample_var ...
89!> \param error_type ...
90!> \param max_length ...
91!> \par History
92!> 2011.12 created [Rustam Z Khaliullin]
93!> \author Rustam Z Khaliullin
94! **************************************************************************************************
95 SUBROUTINE almo_scf_diis_init_dbcsr(diis_env, sample_err, sample_var, error_type, &
96 max_length)
97
98 TYPE(almo_scf_diis_type), INTENT(INOUT) :: diis_env
99 TYPE(dbcsr_type), INTENT(IN) :: sample_err, sample_var
100 INTEGER, INTENT(IN) :: error_type, max_length
101
102 CHARACTER(len=*), PARAMETER :: routineN = 'almo_scf_diis_init_dbcsr'
103
104 INTEGER :: handle, idomain, im, ndomains
105
106 CALL timeset(routinen, handle)
107
108 IF (max_length .LE. 0) THEN
109 cpabort("DIIS: max_length is less than zero")
110 END IF
111
112 diis_env%diis_env_type = diis_env_dbcsr
113
114 diis_env%max_buffer_length = max_length
115 diis_env%buffer_length = 0
116 diis_env%error_type = error_type
117 diis_env%in_point = 1
118
119 ALLOCATE (diis_env%m_err(diis_env%max_buffer_length))
120 ALLOCATE (diis_env%m_var(diis_env%max_buffer_length))
121
122 ! create matrices
123 DO im = 1, diis_env%max_buffer_length
124 CALL dbcsr_create(diis_env%m_err(im), &
125 template=sample_err)
126 CALL dbcsr_create(diis_env%m_var(im), &
127 template=sample_var)
128 END DO
129
130 ! current B matrices are only 1-by-1, they will be expanded on-the-fly
131 ! only one matrix is used with dbcsr version of DIIS
132 ndomains = 1
133 ALLOCATE (diis_env%m_b(ndomains))
134 CALL init_submatrices(diis_env%m_b)
135 ! hack into d_b structure to gain full control
136 diis_env%m_b(:)%domain = 100 ! arbitrary positive number
137 DO idomain = 1, ndomains
138 IF (diis_env%m_b(idomain)%domain .GT. 0) THEN
139 ALLOCATE (diis_env%m_b(idomain)%mdata(1, 1))
140 diis_env%m_b(idomain)%mdata(:, :) = 0.0_dp
141 END IF
142 END DO
143
144 CALL timestop(handle)
145
146 END SUBROUTINE almo_scf_diis_init_dbcsr
147
148! **************************************************************************************************
149!> \brief initializes the diis structure
150!> \param diis_env ...
151!> \param sample_err ...
152!> \param error_type ...
153!> \param max_length ...
154!> \par History
155!> 2011.12 created [Rustam Z Khaliullin]
156!> \author Rustam Z Khaliullin
157! **************************************************************************************************
158 SUBROUTINE almo_scf_diis_init_domain(diis_env, sample_err, error_type, &
159 max_length)
160
161 TYPE(almo_scf_diis_type), INTENT(INOUT) :: diis_env
162 TYPE(domain_submatrix_type), DIMENSION(:), &
163 INTENT(IN) :: sample_err
164 INTEGER, INTENT(IN) :: error_type, max_length
165
166 CHARACTER(len=*), PARAMETER :: routineN = 'almo_scf_diis_init_domain'
167
168 INTEGER :: handle, idomain, ndomains
169
170 CALL timeset(routinen, handle)
171
172 IF (max_length .LE. 0) THEN
173 cpabort("DIIS: max_length is less than zero")
174 END IF
175
176 diis_env%diis_env_type = diis_env_domain
177
178 diis_env%max_buffer_length = max_length
179 diis_env%buffer_length = 0
180 diis_env%error_type = error_type
181 diis_env%in_point = 1
182
183 ndomains = SIZE(sample_err)
184
185 ALLOCATE (diis_env%d_err(diis_env%max_buffer_length, ndomains))
186 ALLOCATE (diis_env%d_var(diis_env%max_buffer_length, ndomains))
187
188 ! create matrices
189 CALL init_submatrices(diis_env%d_var)
190 CALL init_submatrices(diis_env%d_err)
191
192 ! current B matrices are only 1-by-1, they will be expanded on-the-fly
193 ALLOCATE (diis_env%m_b(ndomains))
194 CALL init_submatrices(diis_env%m_b)
195 ! hack into d_b structure to gain full control
196 ! distribute matrices as the err/var matrices
197 diis_env%m_b(:)%domain = sample_err(:)%domain
198 DO idomain = 1, ndomains
199 IF (diis_env%m_b(idomain)%domain .GT. 0) THEN
200 ALLOCATE (diis_env%m_b(idomain)%mdata(1, 1))
201 diis_env%m_b(idomain)%mdata(:, :) = 0.0_dp
202 END IF
203 END DO
204
205 CALL timestop(handle)
206
207 END SUBROUTINE almo_scf_diis_init_domain
208
209! **************************************************************************************************
210!> \brief adds a variable-error pair to the diis structure
211!> \param diis_env ...
212!> \param var ...
213!> \param err ...
214!> \param d_var ...
215!> \param d_err ...
216!> \par History
217!> 2011.12 created [Rustam Z Khaliullin]
218!> \author Rustam Z Khaliullin
219! **************************************************************************************************
220 SUBROUTINE almo_scf_diis_push(diis_env, var, err, d_var, d_err)
221 TYPE(almo_scf_diis_type), INTENT(INOUT) :: diis_env
222 TYPE(dbcsr_type), INTENT(IN), OPTIONAL :: var, err
223 TYPE(domain_submatrix_type), DIMENSION(:), &
224 INTENT(IN), OPTIONAL :: d_var, d_err
225
226 CHARACTER(len=*), PARAMETER :: routinen = 'almo_scf_diis_push'
227
228 INTEGER :: handle, idomain, in_point, irow, &
229 ndomains, old_buffer_length
230 REAL(kind=dp) :: trace0
231 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: m_b_tmp
232
233 CALL timeset(routinen, handle)
234
235 IF (diis_env%diis_env_type .EQ. diis_env_dbcsr) THEN
236 IF (.NOT. (PRESENT(var) .AND. PRESENT(err))) THEN
237 cpabort("provide DBCSR matrices")
238 END IF
239 ELSE IF (diis_env%diis_env_type .EQ. diis_env_domain) THEN
240 IF (.NOT. (PRESENT(d_var) .AND. PRESENT(d_err))) THEN
241 cpabort("provide domain submatrices")
242 END IF
243 ELSE
244 cpabort("illegal DIIS ENV type")
245 END IF
246
247 in_point = diis_env%in_point
248
249 ! store a var-error pair
250 IF (diis_env%diis_env_type .EQ. diis_env_dbcsr) THEN
251 CALL dbcsr_copy(diis_env%m_var(in_point), var)
252 CALL dbcsr_copy(diis_env%m_err(in_point), err)
253 ELSE IF (diis_env%diis_env_type .EQ. diis_env_domain) THEN
254 CALL copy_submatrices(d_var, diis_env%d_var(in_point, :), copy_data=.true.)
255 CALL copy_submatrices(d_err, diis_env%d_err(in_point, :), copy_data=.true.)
256 END IF
257
258 ! update the buffer length
259 old_buffer_length = diis_env%buffer_length
260 diis_env%buffer_length = diis_env%buffer_length + 1
261 IF (diis_env%buffer_length .GT. diis_env%max_buffer_length) &
262 diis_env%buffer_length = diis_env%max_buffer_length
263
264 !!!! resize B matrix
265 !!!IF (old_buffer_length.lt.diis_env%buffer_length) THEN
266 !!! ALLOCATE(m_b_tmp(diis_env%buffer_length+1,diis_env%buffer_length+1))
267 !!! m_b_tmp(1:diis_env%buffer_length,1:diis_env%buffer_length)=&
268 !!! diis_env%m_b(:,:)
269 !!! DEALLOCATE(diis_env%m_b)
270 !!! ALLOCATE(diis_env%m_b(diis_env%buffer_length+1,&
271 !!! diis_env%buffer_length+1))
272 !!! diis_env%m_b(:,:)=m_b_tmp(:,:)
273 !!! DEALLOCATE(m_b_tmp)
274 !!!ENDIF
275 !!!! update B matrix elements
276 !!!diis_env%m_b(1,in_point+1)=-1.0_dp
277 !!!diis_env%m_b(in_point+1,1)=-1.0_dp
278 !!!DO irow=1,diis_env%buffer_length
279 !!! trace0=almo_scf_diis_error_overlap(diis_env,&
280 !!! A=diis_env%m_err(irow),B=diis_env%m_err(in_point))
281 !!!
282 !!! diis_env%m_b(irow+1,in_point+1)=trace0
283 !!! diis_env%m_b(in_point+1,irow+1)=trace0
284 !!!ENDDO
285
286 ! resize B matrix and update its elements
287 ndomains = SIZE(diis_env%m_b)
288 IF (old_buffer_length .LT. diis_env%buffer_length) THEN
289 ALLOCATE (m_b_tmp(diis_env%buffer_length + 1, diis_env%buffer_length + 1))
290 DO idomain = 1, ndomains
291 IF (diis_env%m_b(idomain)%domain .GT. 0) THEN
292 m_b_tmp(:, :) = 0.0_dp
293 m_b_tmp(1:diis_env%buffer_length, 1:diis_env%buffer_length) = &
294 diis_env%m_b(idomain)%mdata(:, :)
295 DEALLOCATE (diis_env%m_b(idomain)%mdata)
296 ALLOCATE (diis_env%m_b(idomain)%mdata(diis_env%buffer_length + 1, &
297 diis_env%buffer_length + 1))
298 diis_env%m_b(idomain)%mdata(:, :) = m_b_tmp(:, :)
299 END IF
300 END DO
301 DEALLOCATE (m_b_tmp)
302 END IF
303 DO idomain = 1, ndomains
304 IF (diis_env%m_b(idomain)%domain .GT. 0) THEN
305 diis_env%m_b(idomain)%mdata(1, in_point + 1) = -1.0_dp
306 diis_env%m_b(idomain)%mdata(in_point + 1, 1) = -1.0_dp
307 DO irow = 1, diis_env%buffer_length
308 IF (diis_env%diis_env_type .EQ. diis_env_dbcsr) THEN
309 trace0 = almo_scf_diis_error_overlap(diis_env, &
310 a=diis_env%m_err(irow), b=diis_env%m_err(in_point))
311 ELSE IF (diis_env%diis_env_type .EQ. diis_env_domain) THEN
312 trace0 = almo_scf_diis_error_overlap(diis_env, &
313 d_a=diis_env%d_err(irow, idomain), &
314 d_b=diis_env%d_err(in_point, idomain))
315 END IF
316 diis_env%m_b(idomain)%mdata(irow + 1, in_point + 1) = trace0
317 diis_env%m_b(idomain)%mdata(in_point + 1, irow + 1) = trace0
318 END DO ! loop over prev errors
319 END IF
320 END DO ! loop over domains
321
322 ! update the insertion point for the next "PUSH"
323 diis_env%in_point = diis_env%in_point + 1
324 IF (diis_env%in_point .GT. diis_env%max_buffer_length) diis_env%in_point = 1
325
326 CALL timestop(handle)
327
328 END SUBROUTINE almo_scf_diis_push
329
330! **************************************************************************************************
331!> \brief extrapolates the variable using the saved history
332!> \param diis_env ...
333!> \param extr_var ...
334!> \param d_extr_var ...
335!> \par History
336!> 2011.12 created [Rustam Z Khaliullin]
337!> \author Rustam Z Khaliullin
338! **************************************************************************************************
339 SUBROUTINE almo_scf_diis_extrapolate(diis_env, extr_var, d_extr_var)
340 TYPE(almo_scf_diis_type), INTENT(INOUT) :: diis_env
341 TYPE(dbcsr_type), INTENT(INOUT), OPTIONAL :: extr_var
342 TYPE(domain_submatrix_type), DIMENSION(:), &
343 INTENT(INOUT), OPTIONAL :: d_extr_var
344
345 CHARACTER(len=*), PARAMETER :: routinen = 'almo_scf_diis_extrapolate'
346
347 INTEGER :: handle, idomain, im, info, lwork, &
348 ndomains, unit_nr
349 REAL(kind=dp) :: checksum
350 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: coeff, eigenvalues, tmp1, work
351 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: m_b_copy
352 TYPE(cp_logger_type), POINTER :: logger
353
354 CALL timeset(routinen, handle)
355
356 ! get a useful output_unit
357 logger => cp_get_default_logger()
358 IF (logger%para_env%is_source()) THEN
359 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
360 ELSE
361 unit_nr = -1
362 END IF
363
364 IF (diis_env%diis_env_type .EQ. diis_env_dbcsr) THEN
365 IF (.NOT. PRESENT(extr_var)) THEN
366 cpabort("provide DBCSR matrix")
367 END IF
368 ELSE IF (diis_env%diis_env_type .EQ. diis_env_domain) THEN
369 IF (.NOT. PRESENT(d_extr_var)) THEN
370 cpabort("provide domain submatrices")
371 END IF
372 ELSE
373 cpabort("illegal DIIS ENV type")
374 END IF
375
376 ! Prepare data
377 ALLOCATE (eigenvalues(diis_env%buffer_length + 1))
378 ALLOCATE (m_b_copy(diis_env%buffer_length + 1, diis_env%buffer_length + 1))
379
380 ndomains = SIZE(diis_env%m_b)
381
382 DO idomain = 1, ndomains
383
384 IF (diis_env%m_b(idomain)%domain .GT. 0) THEN
385
386 m_b_copy(:, :) = diis_env%m_b(idomain)%mdata(:, :)
387
388 ! Query the optimal workspace for dsyev
389 lwork = -1
390 ALLOCATE (work(max(1, lwork)))
391 CALL dsyev('V', 'L', diis_env%buffer_length + 1, m_b_copy, &
392 diis_env%buffer_length + 1, eigenvalues, work, lwork, info)
393 lwork = int(work(1))
394 DEALLOCATE (work)
395
396 ! Allocate the workspace and solve the eigenproblem
397 ALLOCATE (work(max(1, lwork)))
398 CALL dsyev('V', 'L', diis_env%buffer_length + 1, m_b_copy, &
399 diis_env%buffer_length + 1, eigenvalues, work, lwork, info)
400 IF (info .NE. 0) cpabort("DSYEV failed")
401 DEALLOCATE (work)
402
403 ! use the eigensystem to invert (implicitly) B matrix
404 ! and compute the extrapolation coefficients
405 !! ALLOCATE(tmp1(diis_env%buffer_length+1,1))
406 !! ALLOCATE(coeff(diis_env%buffer_length+1,1))
407 !! tmp1(:,1)=-1.0_dp*m_b_copy(1,:)/eigenvalues(:)
408 !! coeff=MATMUL(m_b_copy,tmp1)
409 !! DEALLOCATE(tmp1)
410 ALLOCATE (tmp1(diis_env%buffer_length + 1))
411 ALLOCATE (coeff(diis_env%buffer_length + 1))
412 tmp1(:) = -1.0_dp*m_b_copy(1, :)/eigenvalues(:)
413 coeff(:) = matmul(m_b_copy, tmp1)
414 DEALLOCATE (tmp1)
415
416 !IF (unit_nr.gt.0) THEN
417 ! DO im=1,diis_env%buffer_length+1
418 ! WRITE(unit_nr,*) diis_env%m_b(idomain)%mdata(im,:)
419 ! ENDDO
420 ! WRITE (unit_nr,*) coeff(:,1)
421 !ENDIF
422
423 ! extrapolate the variable
424 checksum = 0.0_dp
425 IF (diis_env%diis_env_type .EQ. diis_env_dbcsr) THEN
426 CALL dbcsr_set(extr_var, 0.0_dp)
427 DO im = 1, diis_env%buffer_length
428 CALL dbcsr_add(extr_var, diis_env%m_var(im), &
429 1.0_dp, coeff(im + 1))
430 checksum = checksum + coeff(im + 1)
431 END DO
432 ELSE IF (diis_env%diis_env_type .EQ. diis_env_domain) THEN
433 CALL copy_submatrices(diis_env%d_var(1, idomain), &
434 d_extr_var(idomain), &
435 copy_data=.false.)
436 CALL set_submatrices(d_extr_var(idomain), 0.0_dp)
437 DO im = 1, diis_env%buffer_length
438 CALL add_submatrices(1.0_dp, d_extr_var(idomain), &
439 coeff(im + 1), diis_env%d_var(im, idomain), &
440 'N')
441 checksum = checksum + coeff(im + 1)
442 END DO
443 END IF
444 !WRITE(*,*) checksum
445
446 DEALLOCATE (coeff)
447
448 END IF ! domain is local to this mpi node
449
450 END DO ! loop over domains
451
452 DEALLOCATE (eigenvalues)
453 DEALLOCATE (m_b_copy)
454
455 CALL timestop(handle)
456
457 END SUBROUTINE almo_scf_diis_extrapolate
458
459! **************************************************************************************************
460!> \brief computes elements of b-matrix
461!> \param diis_env ...
462!> \param A ...
463!> \param B ...
464!> \param d_A ...
465!> \param d_B ...
466!> \return ...
467!> \par History
468!> 2013.02 created [Rustam Z Khaliullin]
469!> \author Rustam Z Khaliullin
470! **************************************************************************************************
471 FUNCTION almo_scf_diis_error_overlap(diis_env, A, B, d_A, d_B)
472
473 TYPE(almo_scf_diis_type), INTENT(INOUT) :: diis_env
474 TYPE(dbcsr_type), INTENT(INOUT), OPTIONAL :: a, b
475 TYPE(domain_submatrix_type), INTENT(INOUT), &
476 OPTIONAL :: d_a, d_b
477 REAL(kind=dp) :: almo_scf_diis_error_overlap
478
479 CHARACTER(len=*), PARAMETER :: routinen = 'almo_scf_diis_error_overlap'
480
481 INTEGER :: handle
482 REAL(kind=dp) :: trace
483
484 CALL timeset(routinen, handle)
485
486 IF (diis_env%diis_env_type .EQ. diis_env_dbcsr) THEN
487 IF (.NOT. (PRESENT(a) .AND. PRESENT(b))) THEN
488 cpabort("provide DBCSR matrices")
489 END IF
490 ELSE IF (diis_env%diis_env_type .EQ. diis_env_domain) THEN
491 IF (.NOT. (PRESENT(d_a) .AND. PRESENT(d_b))) THEN
492 cpabort("provide domain submatrices")
493 END IF
494 ELSE
495 cpabort("illegal DIIS ENV type")
496 END IF
497
498 SELECT CASE (diis_env%error_type)
499 CASE (diis_error_orthogonal)
500 IF (diis_env%diis_env_type .EQ. diis_env_dbcsr) THEN
501 CALL dbcsr_dot(a, b, trace)
502 ELSE IF (diis_env%diis_env_type .EQ. diis_env_domain) THEN
503 cpassert(SIZE(d_a%mdata, 1) .EQ. SIZE(d_b%mdata, 1))
504 cpassert(SIZE(d_a%mdata, 2) .EQ. SIZE(d_b%mdata, 2))
505 cpassert(d_a%domain .EQ. d_b%domain)
506 cpassert(d_a%domain .GT. 0)
507 cpassert(d_b%domain .GT. 0)
508 trace = sum(d_a%mdata(:, :)*d_b%mdata(:, :))
509 END IF
510 CASE DEFAULT
511 cpabort("Vector type is unknown")
512 END SELECT
513
514 almo_scf_diis_error_overlap = trace
515
516 CALL timestop(handle)
517
518 END FUNCTION almo_scf_diis_error_overlap
519
520! **************************************************************************************************
521!> \brief destroys the diis structure
522!> \param diis_env ...
523!> \par History
524!> 2011.12 created [Rustam Z Khaliullin]
525!> \author Rustam Z Khaliullin
526! **************************************************************************************************
527 SUBROUTINE almo_scf_diis_release(diis_env)
528 TYPE(almo_scf_diis_type), INTENT(INOUT) :: diis_env
529
530 CHARACTER(len=*), PARAMETER :: routinen = 'almo_scf_diis_release'
531
532 INTEGER :: handle, im
533
534 CALL timeset(routinen, handle)
535
536 ! release matrices
537 DO im = 1, diis_env%max_buffer_length
538 IF (diis_env%diis_env_type .EQ. diis_env_dbcsr) THEN
539 CALL dbcsr_release(diis_env%m_err(im))
540 CALL dbcsr_release(diis_env%m_var(im))
541 ELSE IF (diis_env%diis_env_type .EQ. diis_env_domain) THEN
542 CALL release_submatrices(diis_env%d_var(im, :))
543 CALL release_submatrices(diis_env%d_err(im, :))
544 END IF
545 END DO
546
547 IF (diis_env%diis_env_type .EQ. diis_env_domain) THEN
548 CALL release_submatrices(diis_env%m_b(:))
549 END IF
550
551 IF (ALLOCATED(diis_env%m_b)) DEALLOCATE (diis_env%m_b)
552 IF (ALLOCATED(diis_env%m_err)) DEALLOCATE (diis_env%m_err)
553 IF (ALLOCATED(diis_env%m_var)) DEALLOCATE (diis_env%m_var)
554 IF (ALLOCATED(diis_env%d_err)) DEALLOCATE (diis_env%d_err)
555 IF (ALLOCATED(diis_env%d_var)) DEALLOCATE (diis_env%d_var)
556
557 CALL timestop(handle)
558
559 END SUBROUTINE almo_scf_diis_release
560
561END MODULE almo_scf_diis_types
562
almo_scf_diis_types::almo_scf_diis_init
Definition almo_scf_diis_types.F:49
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:192
domain_submatrix_methods::add_submatrices
Definition domain_submatrix_methods.F:72
domain_submatrix_methods::copy_submatrices
Definition domain_submatrix_methods.F:57
domain_submatrix_methods::init_submatrices
Definition domain_submatrix_methods.F:46
domain_submatrix_methods::release_submatrices
Definition domain_submatrix_methods.F:62
domain_submatrix_methods::set_submatrices
Definition domain_submatrix_methods.F:52
almo_scf_diis_types
A DIIS implementation for the ALMO-based SCF methods.
Definition almo_scf_diis_types.F:14
almo_scf_diis_types::almo_scf_diis_release
subroutine, public almo_scf_diis_release(diis_env)
destroys the diis structure
Definition almo_scf_diis_types.F:528
almo_scf_diis_types::almo_scf_diis_extrapolate
subroutine, public almo_scf_diis_extrapolate(diis_env, extr_var, d_extr_var)
extrapolates the variable using the saved history
Definition almo_scf_diis_types.F:340
almo_scf_diis_types::almo_scf_diis_push
subroutine, public almo_scf_diis_push(diis_env, var, err, d_var, d_err)
adds a variable-error pair to the diis structure
Definition almo_scf_diis_types.F:221
almo_scf_diis_types::almo_scf_diis_init_dbcsr
subroutine almo_scf_diis_init_dbcsr(diis_env, sample_err, sample_var, error_type, max_length)
initializes the diis structure
Definition almo_scf_diis_types.F:97
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:368
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_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_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_logger_get_default_unit_nr
recursive integer function, public cp_logger_get_default_unit_nr(logger, local, skip_not_ionode)
asks the default unit number of the given logger. try to use cp_logger_get_unit_nr
Definition cp_log_handling.F:567
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
domain_submatrix_methods
Subroutines to handle submatrices.
Definition domain_submatrix_methods.F:14
domain_submatrix_types
Types to handle submatrices.
Definition domain_submatrix_types.F:14
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
almo_scf_diis_types::almo_scf_diis_type
Definition almo_scf_diis_types.F:54
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
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
domain_submatrix_types::domain_submatrix_type
Definition domain_submatrix_types.F:32