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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 2000-2024 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 ! **************************************************************************************************
14 MODULE almo_scf_diis_types
15  USE cp_log_handling, ONLY: cp_get_default_logger,&
16  cp_logger_get_default_unit_nr,&
17  cp_logger_type
18  USE dbcsr_api, ONLY: dbcsr_add,&
19  dbcsr_copy,&
20  dbcsr_create,&
21  dbcsr_dot,&
22  dbcsr_release,&
23  dbcsr_set,&
24  dbcsr_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 
82 CONTAINS
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) THEN
401  cpabort("DSYEV failed")
402  END IF
403  DEALLOCATE (work)
404 
405  ! use the eigensystem to invert (implicitly) B matrix
406  ! and compute the extrapolation coefficients
407  !! ALLOCATE(tmp1(diis_env%buffer_length+1,1))
408  !! ALLOCATE(coeff(diis_env%buffer_length+1,1))
409  !! tmp1(:,1)=-1.0_dp*m_b_copy(1,:)/eigenvalues(:)
410  !! coeff=MATMUL(m_b_copy,tmp1)
411  !! DEALLOCATE(tmp1)
412  ALLOCATE (tmp1(diis_env%buffer_length + 1))
413  ALLOCATE (coeff(diis_env%buffer_length + 1))
414  tmp1(:) = -1.0_dp*m_b_copy(1, :)/eigenvalues(:)
415  coeff(:) = matmul(m_b_copy, tmp1)
416  DEALLOCATE (tmp1)
417 
418  !IF (unit_nr.gt.0) THEN
419  ! DO im=1,diis_env%buffer_length+1
420  ! WRITE(unit_nr,*) diis_env%m_b(idomain)%mdata(im,:)
421  ! ENDDO
422  ! WRITE (unit_nr,*) coeff(:,1)
423  !ENDIF
424 
425  ! extrapolate the variable
426  checksum = 0.0_dp
427  IF (diis_env%diis_env_type .EQ. diis_env_dbcsr) THEN
428  CALL dbcsr_set(extr_var, 0.0_dp)
429  DO im = 1, diis_env%buffer_length
430  CALL dbcsr_add(extr_var, diis_env%m_var(im), &
431  1.0_dp, coeff(im + 1))
432  checksum = checksum + coeff(im + 1)
433  END DO
434  ELSE IF (diis_env%diis_env_type .EQ. diis_env_domain) THEN
435  CALL copy_submatrices(diis_env%d_var(1, idomain), &
436  d_extr_var(idomain), &
437  copy_data=.false.)
438  CALL set_submatrices(d_extr_var(idomain), 0.0_dp)
439  DO im = 1, diis_env%buffer_length
440  CALL add_submatrices(1.0_dp, d_extr_var(idomain), &
441  coeff(im + 1), diis_env%d_var(im, idomain), &
442  'N')
443  checksum = checksum + coeff(im + 1)
444  END DO
445  END IF
446  !WRITE(*,*) checksum
447 
448  DEALLOCATE (coeff)
449 
450  END IF ! domain is local to this mpi node
451 
452  END DO ! loop over domains
453 
454  DEALLOCATE (eigenvalues)
455  DEALLOCATE (m_b_copy)
456 
457  CALL timestop(handle)
458 
459  END SUBROUTINE almo_scf_diis_extrapolate
460 
461 ! **************************************************************************************************
462 !> \brief computes elements of b-matrix
463 !> \param diis_env ...
464 !> \param A ...
465 !> \param B ...
466 !> \param d_A ...
467 !> \param d_B ...
468 !> \return ...
469 !> \par History
470 !> 2013.02 created [Rustam Z Khaliullin]
471 !> \author Rustam Z Khaliullin
472 ! **************************************************************************************************
473  FUNCTION almo_scf_diis_error_overlap(diis_env, A, B, d_A, d_B)
474 
475  TYPE(almo_scf_diis_type), INTENT(INOUT) :: diis_env
476  TYPE(dbcsr_type), INTENT(INOUT), OPTIONAL :: a, b
477  TYPE(domain_submatrix_type), INTENT(INOUT), &
478  OPTIONAL :: d_a, d_b
479  REAL(kind=dp) :: almo_scf_diis_error_overlap
480 
481  CHARACTER(len=*), PARAMETER :: routinen = 'almo_scf_diis_error_overlap'
482 
483  INTEGER :: handle
484  REAL(kind=dp) :: trace
485 
486  CALL timeset(routinen, handle)
487 
488  IF (diis_env%diis_env_type .EQ. diis_env_dbcsr) THEN
489  IF (.NOT. (PRESENT(a) .AND. PRESENT(b))) THEN
490  cpabort("provide DBCSR matrices")
491  END IF
492  ELSE IF (diis_env%diis_env_type .EQ. diis_env_domain) THEN
493  IF (.NOT. (PRESENT(d_a) .AND. PRESENT(d_b))) THEN
494  cpabort("provide domain submatrices")
495  END IF
496  ELSE
497  cpabort("illegal DIIS ENV type")
498  END IF
499 
500  SELECT CASE (diis_env%error_type)
501  CASE (diis_error_orthogonal)
502  IF (diis_env%diis_env_type .EQ. diis_env_dbcsr) THEN
503  CALL dbcsr_dot(a, b, trace)
504  ELSE IF (diis_env%diis_env_type .EQ. diis_env_domain) THEN
505  cpassert(SIZE(d_a%mdata, 1) .EQ. SIZE(d_b%mdata, 1))
506  cpassert(SIZE(d_a%mdata, 2) .EQ. SIZE(d_b%mdata, 2))
507  cpassert(d_a%domain .EQ. d_b%domain)
508  cpassert(d_a%domain .GT. 0)
509  cpassert(d_b%domain .GT. 0)
510  trace = sum(d_a%mdata(:, :)*d_b%mdata(:, :))
511  END IF
512  CASE DEFAULT
513  cpabort("Vector type is unknown")
514  END SELECT
515 
516  almo_scf_diis_error_overlap = trace
517 
518  CALL timestop(handle)
519 
520  END FUNCTION almo_scf_diis_error_overlap
521 
522 ! **************************************************************************************************
523 !> \brief destroys the diis structure
524 !> \param diis_env ...
525 !> \par History
526 !> 2011.12 created [Rustam Z Khaliullin]
527 !> \author Rustam Z Khaliullin
528 ! **************************************************************************************************
529  SUBROUTINE almo_scf_diis_release(diis_env)
530  TYPE(almo_scf_diis_type), INTENT(INOUT) :: diis_env
531 
532  CHARACTER(len=*), PARAMETER :: routinen = 'almo_scf_diis_release'
533 
534  INTEGER :: handle, im
535 
536  CALL timeset(routinen, handle)
537 
538  ! release matrices
539  DO im = 1, diis_env%max_buffer_length
540  IF (diis_env%diis_env_type .EQ. diis_env_dbcsr) THEN
541  CALL dbcsr_release(diis_env%m_err(im))
542  CALL dbcsr_release(diis_env%m_var(im))
543  ELSE IF (diis_env%diis_env_type .EQ. diis_env_domain) THEN
544  CALL release_submatrices(diis_env%d_var(im, :))
545  CALL release_submatrices(diis_env%d_err(im, :))
546  END IF
547  END DO
548 
549  IF (diis_env%diis_env_type .EQ. diis_env_domain) THEN
550  CALL release_submatrices(diis_env%m_b(:))
551  END IF
552 
553  IF (ALLOCATED(diis_env%m_b)) DEALLOCATE (diis_env%m_b)
554  IF (ALLOCATED(diis_env%m_err)) DEALLOCATE (diis_env%m_err)
555  IF (ALLOCATED(diis_env%m_var)) DEALLOCATE (diis_env%m_var)
556  IF (ALLOCATED(diis_env%d_err)) DEALLOCATE (diis_env%d_err)
557  IF (ALLOCATED(diis_env%d_var)) DEALLOCATE (diis_env%d_var)
558 
559  CALL timestop(handle)
560 
561  END SUBROUTINE almo_scf_diis_release
562 
563 END MODULE almo_scf_diis_types
564 
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:530
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
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