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cp_fm_types.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 represent a full matrix distributed on many processors
10!> \par History
11!> 3) separated structure object, removed globenv, renamed to full matrix
12!> many changes (fawzi 08.2002)
13!> \author Matthias Krack (22.05.2001)
14! **************************************************************************************************
15MODULE cp_fm_types
16 USE cp_blacs_env, ONLY: cp_blacs_env_type
17 USE cp_blacs_types, ONLY: cp_blacs_type
18 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
19 cp_fm_struct_equivalent,&
20 cp_fm_struct_get,&
21 cp_fm_struct_release,&
22 cp_fm_struct_retain,&
23 cp_fm_struct_type,&
24 cp_fm_struct_write_info
25 USE kinds, ONLY: dp
26 USE message_passing, ONLY: cp2k_is_parallel,&
27 mp_any_source,&
28 mp_para_env_type,&
29 mp_proc_null,&
30 mp_request_null,&
31 mp_request_type,&
32 mp_waitall
33 USE parallel_rng_types, ONLY: uniform,&
34 rng_stream_type
35#include "../base/base_uses.f90"
36
37 IMPLICIT NONE
38
39 PRIVATE
40
41 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_fm_types'
42 LOGICAL, PARAMETER :: debug_this_module = .true.
43 INTEGER, PARAMETER :: src_tag = 3, dest_tag = 5, send_tag = 7, recv_tag = 11
44
45 INTEGER, PRIVATE :: cp_fm_mm_type = 1
46
47 PUBLIC :: cp_fm_type, &
48 cp_fm_p_type, copy_info_type
49
50 PUBLIC :: cp_fm_add_to_element, &
51 cp_fm_create, &
52 cp_fm_release, &
53 cp_fm_get_info, &
54 cp_fm_set_element, &
55 cp_fm_get_element, &
56 cp_fm_get_diag, & ! get diagonal
57 cp_fm_set_all, & ! set all elements and diagonal
58 cp_fm_set_all_submatrix, & ! set a submatrix to a given value
59 cp_fm_set_submatrix, & ! set a submatrix to given values
60 cp_fm_get_submatrix, & ! get a submatrix of given values
61 cp_fm_init_random, &
62 cp_fm_maxabsval, & ! find the maximum absolute value
63 cp_fm_maxabsrownorm, & ! find the maximum of the sum of the abs of the elements of a row
64 cp_fm_to_fm, & ! copy (parts of) a fm to a fm
65 cp_fm_vectorsnorm, & ! compute the norm of the column-vectors
66 cp_fm_vectorssum, & ! compute the sum of all elements of the column-vectors
67 cp_fm_to_fm_submat, & ! copy (parts of) a fm to a fm
68 cp_fm_to_fm_triangular, &
69 cp_fm_copy_general, &
70 cp_fm_start_copy_general, &
71 cp_fm_finish_copy_general, &
72 cp_fm_cleanup_copy_general, &
73 cp_fm_write_unformatted, & ! writes a full matrix to an open unit
74 cp_fm_write_formatted, & ! writes a full matrix to an open unit
75 cp_fm_read_unformatted, & ! reads a full matrix from an open unit
76 cp_fm_setup, & ! allows to set flags for fms
77 cp_fm_get_mm_type, &
78 cp_fm_write_info, &
79 cp_fm_to_fm_submat_general ! copy matrix across different contexts
80
81 PUBLIC :: cp_fm_pilaenv
82
83 INTERFACE cp_fm_to_fm
84 MODULE PROCEDURE cp_fm_to_fm_matrix, & ! a full matrix
85 cp_fm_to_fm_columns ! just a number of columns
86 END INTERFACE
87
88 INTERFACE cp_fm_release
89 MODULE PROCEDURE cp_fm_release_aa0, &
90 cp_fm_release_aa1, &
91 cp_fm_release_aa2, &
92 cp_fm_release_aa3, &
93 cp_fm_release_ap1, &
94 cp_fm_release_ap2, &
95 cp_fm_release_pa1, &
96 cp_fm_release_pa2, &
97 cp_fm_release_pa3, &
98 cp_fm_release_pp1, &
99 cp_fm_release_pp2
100 END INTERFACE
101
102! **************************************************************************************************
103!> \brief represent a full matrix
104!> \param name the name of the matrix, used for printing
105!> \param matrix_struct structure of this matrix
106!> \param local_data array with the data of the matrix (its contents
107!> depend on the matrix type used: in parallel runs it will be
108!> in scalapack format, in sequential, it will simply contain
109!> the matrix)
110!> \par History
111!> 08.2002 created [fawzi]
112!> \author fawzi
113! **************************************************************************************************
114 TYPE cp_fm_type
115! PRIVATE
116 CHARACTER(LEN=60) :: name = ""
117 TYPE(cp_fm_struct_type), POINTER :: matrix_struct => null()
118 REAL(kind=dp), DIMENSION(:, :), POINTER, CONTIGUOUS :: local_data => null()
119 END TYPE cp_fm_type
120
121! **************************************************************************************************
122!> \brief just to build arrays of pointers to matrices
123!> \param matrix the pointer to the matrix
124!> \par History
125!> 08.2002 created [fawzi]
126!> \author fawzi
127! **************************************************************************************************
128 TYPE cp_fm_p_type
129 TYPE(cp_fm_type), POINTER :: matrix => null()
130 END TYPE cp_fm_p_type
131
132! **************************************************************************************************
133!> \brief Stores the state of a copy between cp_fm_start_copy_general
134!> and cp_fm_finish_copy_general
135!> \par History
136!> Jan 2017 [Mark T]
137! **************************************************************************************************
138 TYPE copy_info_type
139 INTEGER :: send_size = -1
140 INTEGER, DIMENSION(2) :: nlocal_recv = -1, nblock_src = -1, src_num_pe = -1 ! 1->row 2->col
141 TYPE(mp_request_type), DIMENSION(:), ALLOCATABLE :: send_request, recv_request
142 INTEGER, DIMENSION(:), ALLOCATABLE :: recv_disp
143 INTEGER, DIMENSION(:), POINTER :: recv_col_indices => null(), recv_row_indices => null()
144 INTEGER, DIMENSION(:, :), ALLOCATABLE :: src_blacs2mpi
145 REAL(kind=dp), DIMENSION(:), ALLOCATABLE :: recv_buf, send_buf
146 END TYPE copy_info_type
147
148CONTAINS
149
150! **************************************************************************************************
151!> \brief creates a new full matrix with the given structure
152!> \param matrix the matrix to be created
153!> \param matrix_struct the structure of matrix
154!> \param name ...
155!> \param nrow ...
156!> \param ncol ...
157!> \param set_zero ...
158!> \par History
159!> 08.2002 created [fawzi]
160!> \author Fawzi Mohamed
161!> \note
162!> preferred allocation routine
163! **************************************************************************************************
164 SUBROUTINE cp_fm_create(matrix, matrix_struct, name, nrow, ncol, set_zero)
165 TYPE(cp_fm_type), INTENT(OUT) :: matrix
166 TYPE(cp_fm_struct_type), INTENT(IN), TARGET :: matrix_struct
167 CHARACTER(LEN=*), INTENT(in), OPTIONAL :: name
168 INTEGER, INTENT(IN), OPTIONAL :: nrow, ncol
169 LOGICAL, INTENT(in), OPTIONAL :: set_zero
170
171 CHARACTER(LEN=*), PARAMETER :: routinen = 'cp_fm_create'
172
173 INTEGER :: handle, ncol_global, ncol_local, &
174 nrow_global, nrow_local
175 TYPE(cp_blacs_env_type), POINTER :: context
176 TYPE(cp_fm_struct_type), POINTER :: fm_struct
177
178 CALL timeset(routinen, handle)
179
180 IF (PRESENT(nrow) .OR. PRESENT(ncol)) THEN
181 CALL cp_fm_struct_get(matrix_struct, nrow_global=nrow_global, ncol_global=ncol_global)
182 IF (PRESENT(nrow)) nrow_global = nrow
183 IF (PRESENT(ncol)) ncol_global = ncol
184 CALL cp_fm_struct_create(fm_struct, template_fmstruct=matrix_struct, &
185 nrow_global=nrow_global, ncol_global=ncol_global)
186
187 context => fm_struct%context
188 matrix%matrix_struct => fm_struct
189 CALL cp_fm_struct_retain(matrix%matrix_struct)
190
191 nrow_local = fm_struct%local_leading_dimension
192 ncol_local = max(1, fm_struct%ncol_locals(context%mepos(2)))
193
194 CALL cp_fm_struct_release(fm_struct)
195 ELSE
196
197 context => matrix_struct%context
198 matrix%matrix_struct => matrix_struct
199 CALL cp_fm_struct_retain(matrix%matrix_struct)
200
201 ! OK, we allocate here at least a 1 x 1 matrix
202 ! this must (and is) compatible with the descinit call
203 ! in cp_fm_struct
204 nrow_local = matrix_struct%local_leading_dimension
205 ncol_local = max(1, matrix_struct%ncol_locals(context%mepos(2)))
206 END IF
207
208 NULLIFY (matrix%local_data)
209
210 ALLOCATE (matrix%local_data(nrow_local, ncol_local))
211
212 IF (PRESENT(set_zero)) THEN
213 IF (set_zero) THEN
214 matrix%local_data(1:nrow_local, 1:ncol_local) = 0.0_dp
215 END IF
216 END IF
217
218 IF (PRESENT(name)) THEN
219 matrix%name = name
220 ELSE
221 matrix%name = 'full matrix'
222 END IF
223
224 CALL timestop(handle)
225
226 END SUBROUTINE cp_fm_create
227
228! **************************************************************************************************
229!> \brief releases a full matrix
230!> \param matrix the matrix to release
231!> \par History
232!> 08.2002 created [fawzi]
233!> \author Fawzi Mohamed
234! **************************************************************************************************
235 SUBROUTINE cp_fm_release_aa0(matrix)
236 TYPE(cp_fm_type), INTENT(INOUT) :: matrix
237
238 IF (ASSOCIATED(matrix%local_data)) THEN
239 DEALLOCATE (matrix%local_data)
240 NULLIFY (matrix%local_data)
241 END IF
242 matrix%name = ""
243 CALL cp_fm_struct_release(matrix%matrix_struct)
244
245 END SUBROUTINE cp_fm_release_aa0
246
247! **************************************************************************************************
248!> \brief ...
249!> \param matrices ...
250! **************************************************************************************************
251 SUBROUTINE cp_fm_release_aa1(matrices)
252 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: matrices
253
254 INTEGER :: i
255
256 IF (ALLOCATED(matrices)) THEN
257 DO i = 1, SIZE(matrices)
258 CALL cp_fm_release(matrices(i))
259 END DO
260 DEALLOCATE (matrices)
261 END IF
262 END SUBROUTINE cp_fm_release_aa1
263
264! **************************************************************************************************
265!> \brief ...
266!> \param matrices ...
267! **************************************************************************************************
268 SUBROUTINE cp_fm_release_aa2(matrices)
269 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: matrices
270
271 INTEGER :: i, j
272
273 IF (ALLOCATED(matrices)) THEN
274 DO i = 1, SIZE(matrices, 1)
275 DO j = 1, SIZE(matrices, 2)
276 CALL cp_fm_release(matrices(i, j))
277 END DO
278 END DO
279 DEALLOCATE (matrices)
280 END IF
281 END SUBROUTINE cp_fm_release_aa2
282
283! **************************************************************************************************
284!> \brief ...
285!> \param matrices ...
286! **************************************************************************************************
287 SUBROUTINE cp_fm_release_aa3(matrices)
288 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :, :) :: matrices
289
290 INTEGER :: i, j, k
291
292 IF (ALLOCATED(matrices)) THEN
293 DO i = 1, SIZE(matrices, 1)
294 DO j = 1, SIZE(matrices, 2)
295 DO k = 1, SIZE(matrices, 3)
296 CALL cp_fm_release(matrices(i, j, k))
297 END DO
298 END DO
299 END DO
300 DEALLOCATE (matrices)
301 END IF
302 END SUBROUTINE cp_fm_release_aa3
303
304! **************************************************************************************************
305!> \brief ...
306!> \param matrices ...
307! **************************************************************************************************
308 SUBROUTINE cp_fm_release_pa1(matrices)
309 TYPE(cp_fm_type), DIMENSION(:), POINTER :: matrices
310
311 INTEGER :: i
312
313 IF (ASSOCIATED(matrices)) THEN
314 DO i = 1, SIZE(matrices)
315 CALL cp_fm_release(matrices(i))
316 END DO
317 DEALLOCATE (matrices)
318 NULLIFY (matrices)
319 END IF
320 END SUBROUTINE cp_fm_release_pa1
321
322! **************************************************************************************************
323!> \brief ...
324!> \param matrices ...
325! **************************************************************************************************
326 SUBROUTINE cp_fm_release_pa2(matrices)
327 TYPE(cp_fm_type), DIMENSION(:, :), POINTER :: matrices
328
329 INTEGER :: i, j
330
331 IF (ASSOCIATED(matrices)) THEN
332 DO i = 1, SIZE(matrices, 1)
333 DO j = 1, SIZE(matrices, 2)
334 CALL cp_fm_release(matrices(i, j))
335 END DO
336 END DO
337 DEALLOCATE (matrices)
338 NULLIFY (matrices)
339 END IF
340 END SUBROUTINE cp_fm_release_pa2
341
342! **************************************************************************************************
343!> \brief ...
344!> \param matrices ...
345! **************************************************************************************************
346 SUBROUTINE cp_fm_release_pa3(matrices)
347 TYPE(cp_fm_type), DIMENSION(:, :, :), POINTER :: matrices
348
349 INTEGER :: i, j, k
350
351 IF (ASSOCIATED(matrices)) THEN
352 DO i = 1, SIZE(matrices, 1)
353 DO j = 1, SIZE(matrices, 2)
354 DO k = 1, SIZE(matrices, 3)
355 CALL cp_fm_release(matrices(i, j, k))
356 END DO
357 END DO
358 END DO
359 DEALLOCATE (matrices)
360 NULLIFY (matrices)
361 END IF
362 END SUBROUTINE cp_fm_release_pa3
363
364! **************************************************************************************************
365!> \brief ...
366!> \param matrices ...
367! **************************************************************************************************
368 SUBROUTINE cp_fm_release_ap1(matrices)
369 TYPE(cp_fm_p_type), ALLOCATABLE, DIMENSION(:) :: matrices
370
371 INTEGER :: i
372
373 IF (ALLOCATED(matrices)) THEN
374 DO i = 1, SIZE(matrices)
375 CALL cp_fm_release(matrices(i)%matrix)
376 DEALLOCATE (matrices(i)%matrix)
377 END DO
378 DEALLOCATE (matrices)
379 END IF
380 END SUBROUTINE cp_fm_release_ap1
381
382! **************************************************************************************************
383!> \brief ...
384!> \param matrices ...
385! **************************************************************************************************
386 SUBROUTINE cp_fm_release_ap2(matrices)
387 TYPE(cp_fm_p_type), ALLOCATABLE, DIMENSION(:, :) :: matrices
388
389 INTEGER :: i, j
390
391 IF (ALLOCATED(matrices)) THEN
392 DO i = 1, SIZE(matrices, 1)
393 DO j = 1, SIZE(matrices, 2)
394 CALL cp_fm_release(matrices(i, j)%matrix)
395 DEALLOCATE (matrices(i, j)%matrix)
396 END DO
397 END DO
398 DEALLOCATE (matrices)
399 END IF
400 END SUBROUTINE cp_fm_release_ap2
401
402! **************************************************************************************************
403!> \brief ...
404!> \param matrices ...
405! **************************************************************************************************
406 SUBROUTINE cp_fm_release_pp1(matrices)
407 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: matrices
408
409 INTEGER :: i
410
411 IF (ASSOCIATED(matrices)) THEN
412 DO i = 1, SIZE(matrices)
413 CALL cp_fm_release(matrices(i)%matrix)
414 DEALLOCATE (matrices(i)%matrix)
415 END DO
416 DEALLOCATE (matrices)
417 NULLIFY (matrices)
418 END IF
419 END SUBROUTINE cp_fm_release_pp1
420
421! **************************************************************************************************
422!> \brief ...
423!> \param matrices ...
424! **************************************************************************************************
425 SUBROUTINE cp_fm_release_pp2(matrices)
426 TYPE(cp_fm_p_type), DIMENSION(:, :), POINTER :: matrices
427
428 INTEGER :: i, j
429
430 IF (ASSOCIATED(matrices)) THEN
431 DO i = 1, SIZE(matrices, 1)
432 DO j = 1, SIZE(matrices, 2)
433 CALL cp_fm_release(matrices(i, j)%matrix)
434 DEALLOCATE (matrices(i, j)%matrix)
435 END DO
436 END DO
437 DEALLOCATE (matrices)
438 NULLIFY (matrices)
439 END IF
440 END SUBROUTINE cp_fm_release_pp2
441
442! **************************************************************************************************
443!> \brief fills a matrix with random numbers
444!> \param matrix : to be initialized
445!> \param ncol : numbers of cols to fill
446!> \param start_col : starting at coll number
447!> \author Joost VandeVondele
448!> \note
449!> the value of a_ij is independent of the number of cpus
450! **************************************************************************************************
451 SUBROUTINE cp_fm_init_random(matrix, ncol, start_col)
452 TYPE(cp_fm_type), INTENT(IN) :: matrix
453 INTEGER, INTENT(IN), OPTIONAL :: ncol, start_col
454
455 CHARACTER(LEN=*), PARAMETER :: routinen = 'cp_fm_init_random'
456
457 INTEGER :: handle, icol_global, icol_local, irow_local, my_ncol, my_start_col, ncol_global, &
458 ncol_local, nrow_global, nrow_local
459 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
460 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: buff
461 REAL(kind=dp), CONTIGUOUS, DIMENSION(:, :), &
462 POINTER :: local_data
463 REAL(kind=dp), DIMENSION(3, 2), SAVE :: &
464 seed = reshape([1.0_dp, 2.0_dp, 3.0_dp, 4.0_dp, 5.0_dp, 6.0_dp], [3, 2])
465 TYPE(rng_stream_type) :: rng
466
467 CALL timeset(routinen, handle)
468
469 ! guarantee same seed over all tasks
470 CALL matrix%matrix_struct%para_env%bcast(seed, 0)
471
472 rng = rng_stream_type("cp_fm_init_random_stream", distribution_type=uniform, &
473 extended_precision=.true., seed=seed)
474
475 CALL cp_fm_get_info(matrix, nrow_global=nrow_global, ncol_global=ncol_global, &
476 nrow_local=nrow_local, ncol_local=ncol_local, &
477 local_data=local_data, &
478 row_indices=row_indices, col_indices=col_indices)
479
480 my_start_col = 1
481 IF (PRESENT(start_col)) my_start_col = start_col
482 my_ncol = matrix%matrix_struct%ncol_global
483 IF (PRESENT(ncol)) my_ncol = ncol
484
485 IF (ncol_global < (my_start_col + my_ncol - 1)) THEN
486 cpabort("ncol_global>=(my_start_col+my_ncol-1)")
487 END IF
488
489 ALLOCATE (buff(nrow_global))
490
491 ! each global row has its own substream, in order to reach the stream for the local col,
492 ! we just reset to the next substream
493 ! following this, we fill the full buff with random numbers, and pick those we need
494 icol_global = 0
495 DO icol_local = 1, ncol_local
496 cpassert(col_indices(icol_local) > icol_global)
497 DO
498 CALL rng%reset_to_next_substream()
499 icol_global = icol_global + 1
500 IF (icol_global == col_indices(icol_local)) EXIT
501 END DO
502 CALL rng%fill(buff)
503 DO irow_local = 1, nrow_local
504 local_data(irow_local, icol_local) = buff(row_indices(irow_local))
505 END DO
506 END DO
507
508 DEALLOCATE (buff)
509
510 ! store seed before deletion (unclear if this is the proper seed)
511
512 ! Note that, the initial state (rng%ig) instead of the current state (rng%cg) is stored in the
513 ! seed variable. As a consequence, each invocation of cp_fm_init_random uses exactly the same
514 ! stream of random numbers. While this seems odd and contrary to the original design,
515 ! it was probably introduced to improve reproducibility.
516 ! See also https://github.com/cp2k/cp2k/pull/506
517 CALL rng%get(ig=seed)
518
519 CALL timestop(handle)
520
521 END SUBROUTINE cp_fm_init_random
522
523! **************************************************************************************************
524!> \brief set all elements of a matrix to the same value,
525!> and optionally the diagonal to a different one
526!> \param matrix input matrix
527!> \param alpha scalar used to set all elements of the matrix
528!> \param beta scalar used to set diagonal of the matrix
529!> \note
530!> can be used to zero a matrix
531!> can be used to create a unit matrix (I-matrix) alpha=0.0_dp beta=1.0_dp
532! **************************************************************************************************
533 SUBROUTINE cp_fm_set_all(matrix, alpha, beta)
534
535 TYPE(cp_fm_type), INTENT(IN) :: matrix
536 REAL(kind=dp), INTENT(IN) :: alpha
537 REAL(kind=dp), INTENT(IN), OPTIONAL :: beta
538
539 CHARACTER(LEN=*), PARAMETER :: routinen = 'cp_fm_set_all'
540
541 INTEGER :: handle, i, n
542
543 CALL timeset(routinen, handle)
544
545 matrix%local_data(:, :) = alpha
546
547 IF (PRESENT(beta)) THEN
548 n = min(matrix%matrix_struct%nrow_global, matrix%matrix_struct%ncol_global)
549 DO i = 1, n
550 CALL cp_fm_set_element(matrix, i, i, beta)
551 END DO
552 END IF
553
554 CALL timestop(handle)
555
556 END SUBROUTINE cp_fm_set_all
557
558! **************************************************************************************************
559!> \brief returns the diagonal elements of a fm
560!> \param matrix ...
561!> \param diag ...
562! **************************************************************************************************
563 SUBROUTINE cp_fm_get_diag(matrix, diag)
564
565 ! arguments
566 TYPE(cp_fm_type), INTENT(IN) :: matrix
567 REAL(kind=dp), DIMENSION(:), INTENT(OUT) :: diag
568
569 ! locals
570 INTEGER :: i, nrow_global
571
572#if defined(__parallel)
573 INTEGER, DIMENSION(9) :: desca
574 TYPE(cp_blacs_env_type), POINTER :: context
575 INTEGER :: icol_local, ipcol, iprow, irow_local, mypcol, myprow, npcol, &
576 nprow
577 REAL(kind=dp), DIMENSION(:, :), POINTER :: a
578#endif
579
580 CALL cp_fm_get_info(matrix, nrow_global=nrow_global)
581
582#if defined(__parallel)
583 diag = 0.0_dp
584 context => matrix%matrix_struct%context
585 myprow = context%mepos(1)
586 mypcol = context%mepos(2)
587 nprow = context%num_pe(1)
588 npcol = context%num_pe(2)
589
590 a => matrix%local_data
591 desca(:) = matrix%matrix_struct%descriptor(:)
592
593 DO i = 1, nrow_global
594 CALL infog2l(i, i, desca, nprow, npcol, myprow, mypcol, &
595 irow_local, icol_local, iprow, ipcol)
596 IF ((iprow == myprow) .AND. (ipcol == mypcol)) THEN
597 diag(i) = a(irow_local, icol_local)
598 END IF
599 END DO
600#else
601 DO i = 1, nrow_global
602 diag(i) = matrix%local_data(i, i)
603 END DO
604#endif
605 CALL matrix%matrix_struct%para_env%sum(diag)
606
607 END SUBROUTINE cp_fm_get_diag
608
609! **************************************************************************************************
610!> \brief returns an element of a fm
611!> this value is valid on every cpu
612!> using this call is expensive
613!> \param matrix the matrix to read
614!> \param irow_global the row
615!> \param icol_global the col
616!> \param alpha the value of matrix(irow_global, icol_global)
617!> \param local true if the element is on this cpu, false otherwise
618!> \note
619!> - modified semantics. now this function always returns the value
620!> previously the value was zero on cpus that didn't own the relevant
621!> part of the matrix (Joost VandeVondele, May 2003)
622!> - usage of the function should be avoided, as it is likely to rather slow
623!> using row_indices/col_indices/local_data + some smart scheme normally
624!> yields a real parallel code
625! **************************************************************************************************
626 SUBROUTINE cp_fm_get_element(matrix, irow_global, icol_global, alpha, local)
627
628 ! arguments
629 TYPE(cp_fm_type), INTENT(IN) :: matrix
630 REAL(kind=dp), INTENT(OUT) :: alpha
631 INTEGER, INTENT(IN) :: icol_global, &
632 irow_global
633 LOGICAL, INTENT(OUT), OPTIONAL :: local
634
635 ! locals
636#if defined(__parallel)
637 INTEGER, DIMENSION(9) :: desca
638 TYPE(cp_blacs_env_type), POINTER :: context
639 INTEGER :: icol_local, ipcol, iprow, irow_local, mypcol, myprow, npcol, &
640 nprow
641 REAL(kind=dp), DIMENSION(:, :), POINTER :: a
642#endif
643
644#if defined(__parallel)
645 context => matrix%matrix_struct%context
646 myprow = context%mepos(1)
647 mypcol = context%mepos(2)
648 nprow = context%num_pe(1)
649 npcol = context%num_pe(2)
650
651 a => matrix%local_data
652 desca(:) = matrix%matrix_struct%descriptor(:)
653
654 CALL infog2l(irow_global, icol_global, desca, nprow, npcol, myprow, mypcol, &
655 irow_local, icol_local, iprow, ipcol)
656
657 IF ((iprow == myprow) .AND. (ipcol == mypcol)) THEN
658 alpha = a(irow_local, icol_local)
659 CALL context%dgebs2d('All', ' ', 1, 1, alpha, 1)
660 IF (PRESENT(local)) local = .true.
661 ELSE
662 CALL context%dgebr2d('All', ' ', 1, 1, alpha, 1, iprow, ipcol)
663 IF (PRESENT(local)) local = .false.
664 END IF
665
666#else
667 IF (PRESENT(local)) local = .true.
668 alpha = matrix%local_data(irow_global, icol_global)
669#endif
670
671 END SUBROUTINE cp_fm_get_element
672
673! **************************************************************************************************
674!> \brief sets an element of a matrix
675!> \param matrix ...
676!> \param irow_global ...
677!> \param icol_global ...
678!> \param alpha ...
679!> \note
680!> we expect all cpus to have the same arguments in the call to this function
681!> (otherwise one should use local_data tricks)
682! **************************************************************************************************
683 SUBROUTINE cp_fm_set_element(matrix, irow_global, icol_global, alpha)
684 TYPE(cp_fm_type), INTENT(IN) :: matrix
685 INTEGER, INTENT(IN) :: irow_global, icol_global
686 REAL(kind=dp), INTENT(IN) :: alpha
687
688 INTEGER :: mypcol, myprow, npcol, nprow
689 TYPE(cp_blacs_env_type), POINTER :: context
690#if defined(__parallel)
691 INTEGER :: icol_local, ipcol, iprow, &
692 irow_local
693 INTEGER, DIMENSION(9) :: desca
694 REAL(kind=dp), DIMENSION(:, :), POINTER :: a
695#endif
696
697 context => matrix%matrix_struct%context
698 myprow = context%mepos(1)
699 mypcol = context%mepos(2)
700 nprow = context%num_pe(1)
701 npcol = context%num_pe(2)
702
703#if defined(__parallel)
704
705 a => matrix%local_data
706
707 desca(:) = matrix%matrix_struct%descriptor(:)
708
709 CALL infog2l(irow_global, icol_global, desca, nprow, npcol, myprow, mypcol, &
710 irow_local, icol_local, iprow, ipcol)
711
712 IF ((iprow == myprow) .AND. (ipcol == mypcol)) THEN
713 a(irow_local, icol_local) = alpha
714 END IF
715
716#else
717
718 matrix%local_data(irow_global, icol_global) = alpha
719
720#endif
721 END SUBROUTINE cp_fm_set_element
722
723! **************************************************************************************************
724!> \brief sets a submatrix of a full matrix
725!> fm(start_row:start_row+n_rows,start_col:start_col+n_cols)
726!> = alpha*op(new_values)(1:n_rows,1:n_cols)+ beta
727!> * fm(start_row:start_row+n_rows,start_col:start_col+n_cols)
728!> \param fm the full to change
729!> \param new_values a replicated full matrix with the new values
730!> \param start_row the starting row of b_matrix (defaults to 1)
731!> \param start_col the starting col of b_matrix (defaults to 1)
732!> \param n_rows the number of row to change in b (defaults to
733!> size(op(new_values),1))
734!> \param n_cols the number of columns to change in b (defaults to
735!> size(op(new_values),2))
736!> \param alpha rescaling factor for the new values (defaults to 1.0)
737!> \param beta rescaling factor for the old values (defaults to 0.0)
738!> \param transpose if new_values should be transposed: if true
739!> op(new_values)=new_values^T, else op(new_values)=new_values
740!> (defaults to false)
741!> \par History
742!> 07.2002 created borrowing from Joost's blacs_replicated_copy [fawzi]
743!> \author Fawzi Mohamed
744!> \note
745!> optimized for full column updates and alpha=1.0, beta=0.0
746!> the new_values need to be valid on all cpus
747! **************************************************************************************************
748 SUBROUTINE cp_fm_set_submatrix(fm, new_values, start_row, &
749 start_col, n_rows, n_cols, alpha, beta, transpose)
750 TYPE(cp_fm_type), INTENT(IN) :: fm
751 REAL(kind=dp), DIMENSION(:, :), INTENT(in) :: new_values
752 INTEGER, INTENT(in), OPTIONAL :: start_row, start_col, n_rows, n_cols
753 REAL(kind=dp), INTENT(in), OPTIONAL :: alpha, beta
754 LOGICAL, INTENT(in), OPTIONAL :: transpose
755
756 INTEGER :: i, i0, j, j0, ncol, ncol_block, &
757 ncol_global, ncol_local, nrow, &
758 nrow_block, nrow_global, nrow_local, &
759 this_col, this_row
760 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
761 LOGICAL :: tr_a
762 REAL(kind=dp) :: al, be
763 REAL(kind=dp), DIMENSION(:, :), POINTER :: full_block
764
765 al = 1.0_dp; be = 0.0_dp; i0 = 1; j0 = 1; tr_a = .false.
766
767 IF (PRESENT(alpha)) al = alpha
768 IF (PRESENT(beta)) be = beta
769 IF (PRESENT(start_row)) i0 = start_row
770 IF (PRESENT(start_col)) j0 = start_col
771 IF (PRESENT(transpose)) tr_a = transpose
772 IF (tr_a) THEN
773 nrow = SIZE(new_values, 2)
774 ncol = SIZE(new_values, 1)
775 ELSE
776 nrow = SIZE(new_values, 1)
777 ncol = SIZE(new_values, 2)
778 END IF
779 IF (PRESENT(n_rows)) nrow = n_rows
780 IF (PRESENT(n_cols)) ncol = n_cols
781
782 full_block => fm%local_data
783
784 CALL cp_fm_get_info(matrix=fm, &
785 nrow_global=nrow_global, ncol_global=ncol_global, &
786 nrow_block=nrow_block, ncol_block=ncol_block, &
787 nrow_local=nrow_local, ncol_local=ncol_local, &
788 row_indices=row_indices, col_indices=col_indices)
789
790 IF (al == 1.0 .AND. be == 0.0) THEN
791 DO j = 1, ncol_local
792 this_col = col_indices(j) - j0 + 1
793 IF (this_col >= 1 .AND. this_col <= ncol) THEN
794 IF (tr_a) THEN
795 IF (i0 == 1 .AND. nrow_global == nrow) THEN
796 DO i = 1, nrow_local
797 full_block(i, j) = new_values(this_col, row_indices(i))
798 END DO
799 ELSE
800 DO i = 1, nrow_local
801 this_row = row_indices(i) - i0 + 1
802 IF (this_row >= 1 .AND. this_row <= nrow) THEN
803 full_block(i, j) = new_values(this_col, this_row)
804 END IF
805 END DO
806 END IF
807 ELSE
808 IF (i0 == 1 .AND. nrow_global == nrow) THEN
809 DO i = 1, nrow_local
810 full_block(i, j) = new_values(row_indices(i), this_col)
811 END DO
812 ELSE
813 DO i = 1, nrow_local
814 this_row = row_indices(i) - i0 + 1
815 IF (this_row >= 1 .AND. this_row <= nrow) THEN
816 full_block(i, j) = new_values(this_row, this_col)
817 END IF
818 END DO
819 END IF
820 END IF
821 END IF
822 END DO
823 ELSE
824 DO j = 1, ncol_local
825 this_col = col_indices(j) - j0 + 1
826 IF (this_col >= 1 .AND. this_col <= ncol) THEN
827 IF (tr_a) THEN
828 DO i = 1, nrow_local
829 this_row = row_indices(i) - i0 + 1
830 IF (this_row >= 1 .AND. this_row <= nrow) THEN
831 full_block(i, j) = al*new_values(this_col, this_row) + &
832 be*full_block(i, j)
833 END IF
834 END DO
835 ELSE
836 DO i = 1, nrow_local
837 this_row = row_indices(i) - i0 + 1
838 IF (this_row >= 1 .AND. this_row <= nrow) THEN
839 full_block(i, j) = al*new_values(this_row, this_col) + &
840 be*full_block(i, j)
841 END IF
842 END DO
843 END IF
844 END IF
845 END DO
846 END IF
847
848 END SUBROUTINE cp_fm_set_submatrix
849
850! **************************************************************************************************
851!> \brief sets a submatrix of a full matrix to a given value
852!> fm(start_row:start_row+n_rows,start_col:start_col+n_cols) = value
853!> \param fm the full to change
854!> \param new_value ...
855!> \param start_row the starting row of matrix
856!> \param start_col the starting col of matrix
857!> \param n_rows the number of rows to change
858!> \param n_cols the number of columns to change
859!> \par History
860!> 07.2002 created borrowing from Joost's blacs_replicated_copy [fawzi]
861!> 12.2025 created from cp_fm_set_submatrix
862!> \author JGH
863! **************************************************************************************************
864 SUBROUTINE cp_fm_set_all_submatrix(fm, new_value, start_row, start_col, n_rows, n_cols)
865 TYPE(cp_fm_type), INTENT(IN) :: fm
866 REAL(kind=dp), INTENT(in) :: new_value
867 INTEGER, INTENT(in) :: start_row, start_col, n_rows, n_cols
868
869 INTEGER :: i, i0, j, j0, ncol_global, ncol_local, &
870 nrow_global, nrow_local, this_col, &
871 this_row
872 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
873 REAL(kind=dp), DIMENSION(:, :), POINTER :: full_block
874
875 full_block => fm%local_data
876
877 CALL cp_fm_get_info(matrix=fm, &
878 nrow_global=nrow_global, ncol_global=ncol_global, &
879 nrow_local=nrow_local, ncol_local=ncol_local, &
880 row_indices=row_indices, col_indices=col_indices)
881
882 i0 = start_row
883 j0 = start_col
884 DO j = 1, ncol_local
885 this_col = col_indices(j) - j0 + 1
886 IF (this_col >= 1 .AND. this_col <= n_cols) THEN
887 DO i = 1, nrow_local
888 this_row = row_indices(i) - i0 + 1
889 IF (this_row >= 1 .AND. this_row <= n_rows) THEN
890 full_block(i, j) = new_value
891 END IF
892 END DO
893 END IF
894 END DO
895
896 END SUBROUTINE cp_fm_set_all_submatrix
897
898! **************************************************************************************************
899!> \brief gets a submatrix of a full matrix
900!> op(target_m)(1:n_rows,1:n_cols)
901!> =fm(start_row:start_row+n_rows,start_col:start_col+n_cols)
902!> target_m is replicated on all cpus
903!> using this call is expensive
904!> \param fm the full you want to get the info from
905!> \param target_m a replicated full matrix that will contain the result
906!> \param start_row the starting row of b_matrix (defaults to 1)
907!> \param start_col the starting col of b_matrix (defaults to 1)
908!> \param n_rows the number of row to change in b (defaults to
909!> size(op(new_values),1))
910!> \param n_cols the number of columns to change in b (defaults to
911!> size(op(new_values),2))
912!> \param transpose if target_m should be transposed: if true
913!> op(target_m)=target_m^T, else op(target_m)=target_m
914!> (defaults to false)
915!> \par History
916!> 07.2002 created borrowing from Joost's blacs_replicated_copy [fawzi]
917!> \author Fawzi Mohamed
918!> \note
919!> optimized for full column updates. Zeros out a little too much
920!> of target_m
921!> the target_m is replicated and valid on all cpus
922! **************************************************************************************************
923 SUBROUTINE cp_fm_get_submatrix(fm, target_m, start_row, &
924 start_col, n_rows, n_cols, transpose)
925 TYPE(cp_fm_type), INTENT(IN) :: fm
926 REAL(kind=dp), DIMENSION(:, :), INTENT(out) :: target_m
927 INTEGER, INTENT(in), OPTIONAL :: start_row, start_col, n_rows, n_cols
928 LOGICAL, INTENT(in), OPTIONAL :: transpose
929
930 CHARACTER(LEN=*), PARAMETER :: routinen = 'cp_fm_get_submatrix'
931
932 INTEGER :: handle, i, i0, j, j0, ncol, ncol_global, &
933 ncol_local, nrow, nrow_global, &
934 nrow_local, this_col, this_row
935 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
936 LOGICAL :: tr_a
937 REAL(kind=dp), DIMENSION(:, :), POINTER :: full_block
938 TYPE(mp_para_env_type), POINTER :: para_env
939
940 CALL timeset(routinen, handle)
941
942 i0 = 1; j0 = 1; tr_a = .false.
943
944 IF (PRESENT(start_row)) i0 = start_row
945 IF (PRESENT(start_col)) j0 = start_col
946 IF (PRESENT(transpose)) tr_a = transpose
947 IF (tr_a) THEN
948 nrow = SIZE(target_m, 2)
949 ncol = SIZE(target_m, 1)
950 ELSE
951 nrow = SIZE(target_m, 1)
952 ncol = SIZE(target_m, 2)
953 END IF
954 IF (PRESENT(n_rows)) nrow = n_rows
955 IF (PRESENT(n_cols)) ncol = n_cols
956
957 para_env => fm%matrix_struct%para_env
958
959 full_block => fm%local_data
960#if defined(__parallel)
961 ! zero-out whole target_m
962 IF (SIZE(target_m, 1)*SIZE(target_m, 2) /= 0) THEN
963 CALL dcopy(SIZE(target_m, 1)*SIZE(target_m, 2), [0.0_dp], 0, target_m, 1)
964 END IF
965#endif
966
967 CALL cp_fm_get_info(matrix=fm, &
968 nrow_global=nrow_global, ncol_global=ncol_global, &
969 nrow_local=nrow_local, ncol_local=ncol_local, &
970 row_indices=row_indices, col_indices=col_indices)
971
972 DO j = 1, ncol_local
973 this_col = col_indices(j) - j0 + 1
974 IF (this_col >= 1 .AND. this_col <= ncol) THEN
975 IF (tr_a) THEN
976 IF (i0 == 1 .AND. nrow_global == nrow) THEN
977 DO i = 1, nrow_local
978 target_m(this_col, row_indices(i)) = full_block(i, j)
979 END DO
980 ELSE
981 DO i = 1, nrow_local
982 this_row = row_indices(i) - i0 + 1
983 IF (this_row >= 1 .AND. this_row <= nrow) THEN
984 target_m(this_col, this_row) = full_block(i, j)
985 END IF
986 END DO
987 END IF
988 ELSE
989 IF (i0 == 1 .AND. nrow_global == nrow) THEN
990 DO i = 1, nrow_local
991 target_m(row_indices(i), this_col) = full_block(i, j)
992 END DO
993 ELSE
994 DO i = 1, nrow_local
995 this_row = row_indices(i) - i0 + 1
996 IF (this_row >= 1 .AND. this_row <= nrow) THEN
997 target_m(this_row, this_col) = full_block(i, j)
998 END IF
999 END DO
1000 END IF
1001 END IF
1002 END IF
1003 END DO
1004
1005 CALL para_env%sum(target_m)
1006
1007 CALL timestop(handle)
1008
1009 END SUBROUTINE cp_fm_get_submatrix
1010
1011! **************************************************************************************************
1012!> \brief returns all kind of information about the full matrix
1013!> \param matrix ...
1014!> \param name ...
1015!> \param nrow_global ...
1016!> \param ncol_global ...
1017!> \param nrow_block ...
1018!> \param ncol_block ...
1019!> \param nrow_local ...
1020!> \param ncol_local ...
1021!> \param row_indices ...
1022!> \param col_indices ...
1023!> \param local_data ...
1024!> \param context ...
1025!> \param nrow_locals ...
1026!> \param ncol_locals ...
1027!> \param matrix_struct ...
1028!> \param para_env ...
1029!> \note
1030!> see also cp_fm_struct for explanation
1031!> - nrow_local, ncol_local, row_indices, col_indices, local_data are hooks for efficient
1032!> access to the local blacs block
1033! **************************************************************************************************
1034 SUBROUTINE cp_fm_get_info(matrix, name, nrow_global, ncol_global, &
1035 nrow_block, ncol_block, nrow_local, ncol_local, &
1036 row_indices, col_indices, local_data, context, &
1037 nrow_locals, ncol_locals, matrix_struct, para_env)
1038
1039 TYPE(cp_fm_type), INTENT(IN) :: matrix
1040 CHARACTER(LEN=*), INTENT(OUT), OPTIONAL :: name
1041 INTEGER, INTENT(OUT), OPTIONAL :: nrow_global, ncol_global, nrow_block, &
1042 ncol_block, nrow_local, ncol_local
1043 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: row_indices, col_indices
1044 REAL(kind=dp), CONTIGUOUS, DIMENSION(:, :), &
1045 OPTIONAL, POINTER :: local_data
1046 TYPE(cp_blacs_env_type), OPTIONAL, POINTER :: context
1047 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: nrow_locals, ncol_locals
1048 TYPE(cp_fm_struct_type), OPTIONAL, POINTER :: matrix_struct
1049 TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env
1050
1051 IF (PRESENT(name)) name = matrix%name
1052 IF (PRESENT(matrix_struct)) matrix_struct => matrix%matrix_struct
1053 IF (PRESENT(local_data)) local_data => matrix%local_data ! not hiding things anymore :-(
1054
1055 CALL cp_fm_struct_get(matrix%matrix_struct, nrow_local=nrow_local, &
1056 ncol_local=ncol_local, nrow_global=nrow_global, &
1057 ncol_global=ncol_global, nrow_block=nrow_block, &
1058 ncol_block=ncol_block, row_indices=row_indices, &
1059 col_indices=col_indices, nrow_locals=nrow_locals, &
1060 ncol_locals=ncol_locals, context=context, para_env=para_env)
1061
1062 END SUBROUTINE cp_fm_get_info
1063
1064! **************************************************************************************************
1065!> \brief Write nicely formatted info about the FM to the given I/O unit (including the underlying FM struct)
1066!> \param matrix a cp_fm_type instance
1067!> \param io_unit the I/O unit to use for writing
1068! **************************************************************************************************
1069 SUBROUTINE cp_fm_write_info(matrix, io_unit)
1070 TYPE(cp_fm_type), INTENT(IN) :: matrix
1071 INTEGER, INTENT(IN) :: io_unit
1072
1073 WRITE (io_unit, '(/,A,A12)') "CP_FM | Name: ", matrix%name
1074 CALL cp_fm_struct_write_info(matrix%matrix_struct, io_unit)
1075 END SUBROUTINE cp_fm_write_info
1076
1077! **************************************************************************************************
1078!> \brief find the maximum absolute value of the matrix element
1079!> maxval(abs(matrix))
1080!> \param matrix ...
1081!> \param a_max ...
1082!> \param ir_max ...
1083!> \param ic_max ...
1084! **************************************************************************************************
1085 SUBROUTINE cp_fm_maxabsval(matrix, a_max, ir_max, ic_max)
1086 TYPE(cp_fm_type), INTENT(IN) :: matrix
1087 REAL(kind=dp), INTENT(OUT) :: a_max
1088 INTEGER, INTENT(OUT), OPTIONAL :: ir_max, ic_max
1089
1090 CHARACTER(LEN=*), PARAMETER :: routinen = 'cp_fm_maxabsval'
1091
1092 INTEGER :: handle, i, ic_max_local, ir_max_local, &
1093 j, mepos, ncol_local, nrow_local, &
1094 num_pe
1095 INTEGER, ALLOCATABLE, DIMENSION(:) :: ic_max_vec, ir_max_vec
1096 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
1097 REAL(dp) :: my_max
1098 REAL(dp), ALLOCATABLE, DIMENSION(:) :: a_max_vec
1099 REAL(kind=dp), DIMENSION(:, :), POINTER :: my_block
1100
1101 CALL timeset(routinen, handle)
1102
1103 my_block => matrix%local_data
1104
1105 CALL cp_fm_get_info(matrix, nrow_local=nrow_local, ncol_local=ncol_local, &
1106 row_indices=row_indices, col_indices=col_indices)
1107
1108 a_max = maxval(abs(my_block(1:nrow_local, 1:ncol_local)))
1109
1110 IF (PRESENT(ir_max)) THEN
1111 num_pe = matrix%matrix_struct%para_env%num_pe
1112 mepos = matrix%matrix_struct%para_env%mepos
1113 ALLOCATE (ir_max_vec(0:num_pe - 1))
1114 ir_max_vec(0:num_pe - 1) = 0
1115 ALLOCATE (ic_max_vec(0:num_pe - 1))
1116 ic_max_vec(0:num_pe - 1) = 0
1117 ALLOCATE (a_max_vec(0:num_pe - 1))
1118 a_max_vec(0:num_pe - 1) = 0.0_dp
1119 my_max = 0.0_dp
1120
1121 IF ((ncol_local > 0) .AND. (nrow_local > 0)) THEN
1122 DO i = 1, ncol_local
1123 DO j = 1, nrow_local
1124 IF (abs(my_block(j, i)) > my_max) THEN
1125 my_max = my_block(j, i)
1126 ir_max_local = j
1127 ic_max_local = i
1128 END IF
1129 END DO
1130 END DO
1131
1132 a_max_vec(mepos) = my_max
1133 ir_max_vec(mepos) = row_indices(ir_max_local)
1134 ic_max_vec(mepos) = col_indices(ic_max_local)
1135
1136 END IF
1137
1138 CALL matrix%matrix_struct%para_env%sum(a_max_vec)
1139 CALL matrix%matrix_struct%para_env%sum(ir_max_vec)
1140 CALL matrix%matrix_struct%para_env%sum(ic_max_vec)
1141
1142 my_max = 0.0_dp
1143 DO i = 0, num_pe - 1
1144 IF (a_max_vec(i) > my_max) THEN
1145 ir_max = ir_max_vec(i)
1146 ic_max = ic_max_vec(i)
1147 END IF
1148 END DO
1149
1150 DEALLOCATE (ir_max_vec, ic_max_vec, a_max_vec)
1151 cpassert(ic_max > 0)
1152 cpassert(ir_max > 0)
1153
1154 END IF
1155
1156 CALL matrix%matrix_struct%para_env%max(a_max)
1157
1158 CALL timestop(handle)
1159
1160 END SUBROUTINE cp_fm_maxabsval
1161
1162! **************************************************************************************************
1163!> \brief find the maximum over the rows of the sum of the absolute values of the elements of a given row
1164!> = || A ||_infinity
1165!> \param matrix ...
1166!> \param a_max ...
1167!> \note
1168!> for a real symmetric matrix it holds that || A ||_2 = |lambda_max| < || A ||_infinity
1169!> Hence this can be used to estimate an upper bound for the eigenvalues of a matrix
1170!> http://mathworld.wolfram.com/MatrixNorm.html
1171!> (but the bound is not so tight in the general case)
1172! **************************************************************************************************
1173 SUBROUTINE cp_fm_maxabsrownorm(matrix, a_max)
1174 TYPE(cp_fm_type), INTENT(IN) :: matrix
1175 REAL(kind=dp), INTENT(OUT) :: a_max
1176
1177 CHARACTER(LEN=*), PARAMETER :: routinen = 'cp_fm_maxabsrownorm'
1178
1179 INTEGER :: handle, i, j, ncol_local, nrow_global, &
1180 nrow_local
1181 INTEGER, DIMENSION(:), POINTER :: row_indices
1182 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: values
1183 REAL(kind=dp), DIMENSION(:, :), POINTER :: my_block
1184
1185 CALL timeset(routinen, handle)
1186
1187 my_block => matrix%local_data
1188
1189 CALL cp_fm_get_info(matrix, row_indices=row_indices, nrow_global=nrow_global, &
1190 nrow_local=nrow_local, ncol_local=ncol_local)
1191
1192 ! the efficiency could be improved by making use of the row-col distribution of scalapack
1193 ALLOCATE (values(nrow_global))
1194 values = 0.0_dp
1195 DO j = 1, ncol_local
1196 DO i = 1, nrow_local
1197 values(row_indices(i)) = values(row_indices(i)) + abs(my_block(i, j))
1198 END DO
1199 END DO
1200 CALL matrix%matrix_struct%para_env%sum(values)
1201 a_max = maxval(values)
1202 DEALLOCATE (values)
1203
1204 CALL timestop(handle)
1205 END SUBROUTINE cp_fm_maxabsrownorm
1206
1207! **************************************************************************************************
1208!> \brief find the inorm of each column norm_{j}= sqrt( \sum_{i} A_{ij}*A_{ij} )
1209!> \param matrix ...
1210!> \param norm_array ...
1211! **************************************************************************************************
1212 SUBROUTINE cp_fm_vectorsnorm(matrix, norm_array)
1213 TYPE(cp_fm_type), INTENT(IN) :: matrix
1214 REAL(kind=dp), DIMENSION(:), INTENT(OUT) :: norm_array
1215
1216 CHARACTER(LEN=*), PARAMETER :: routinen = 'cp_fm_vectorsnorm'
1217
1218 INTEGER :: handle, i, j, ncol_global, ncol_local, &
1219 nrow_local
1220 INTEGER, DIMENSION(:), POINTER :: col_indices
1221 REAL(kind=dp), DIMENSION(:, :), POINTER :: my_block
1222
1223 CALL timeset(routinen, handle)
1224
1225 my_block => matrix%local_data
1226
1227 CALL cp_fm_get_info(matrix, col_indices=col_indices, ncol_global=ncol_global, &
1228 nrow_local=nrow_local, ncol_local=ncol_local)
1229
1230 ! the efficiency could be improved by making use of the row-col distribution of scalapack
1231 norm_array = 0.0_dp
1232 DO j = 1, ncol_local
1233 DO i = 1, nrow_local
1234 norm_array(col_indices(j)) = norm_array(col_indices(j)) + my_block(i, j)*my_block(i, j)
1235 END DO
1236 END DO
1237 CALL matrix%matrix_struct%para_env%sum(norm_array)
1238 norm_array = sqrt(norm_array)
1239
1240 CALL timestop(handle)
1241 END SUBROUTINE cp_fm_vectorsnorm
1242
1243! **************************************************************************************************
1244!> \brief summing up all the elements along the matrix's i-th index
1245!> \f$ \mathrm{sum}_{j} = \sum_{i} A_{ij} \f$
1246!> or
1247!> \f$ \mathrm{sum}_{i} = \sum_{j} A_{ij} \f$
1248!> \param matrix an input matrix A
1249!> \param sum_array sums of elements in each column/row
1250!> \param dir ...
1251!> \note forked from cp_fm_vectorsnorm() to be used with
1252!> the maximum overlap method
1253!> added row variation
1254! **************************************************************************************************
1255 SUBROUTINE cp_fm_vectorssum(matrix, sum_array, dir)
1256 TYPE(cp_fm_type), INTENT(IN) :: matrix
1257 REAL(kind=dp), DIMENSION(:), INTENT(OUT) :: sum_array
1258 CHARACTER(LEN=1), INTENT(IN), OPTIONAL :: dir
1259
1260 CHARACTER(LEN=*), PARAMETER :: routinen = 'cp_fm_vectorssum'
1261
1262 INTEGER :: handle, i, j, ncol_local, nrow_local
1263 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
1264 LOGICAL :: docol
1265 REAL(kind=dp), DIMENSION(:, :), POINTER :: my_block
1266
1267 CALL timeset(routinen, handle)
1268
1269 IF (PRESENT(dir)) THEN
1270 IF (dir == 'c' .OR. dir == 'C') THEN
1271 docol = .true.
1272 ELSE IF (dir == 'r' .OR. dir == 'R') THEN
1273 docol = .false.
1274 ELSE
1275 cpabort('Wrong argument DIR')
1276 END IF
1277 ELSE
1278 docol = .true.
1279 END IF
1280
1281 my_block => matrix%local_data
1282
1283 CALL cp_fm_get_info(matrix, col_indices=col_indices, row_indices=row_indices, &
1284 nrow_local=nrow_local, ncol_local=ncol_local)
1285
1286 ! the efficiency could be improved by making use of the row-col distribution of scalapack
1287 sum_array(:) = 0.0_dp
1288 IF (docol) THEN
1289 DO j = 1, ncol_local
1290 DO i = 1, nrow_local
1291 sum_array(col_indices(j)) = sum_array(col_indices(j)) + my_block(i, j)
1292 END DO
1293 END DO
1294 ELSE
1295 DO j = 1, ncol_local
1296 DO i = 1, nrow_local
1297 sum_array(row_indices(i)) = sum_array(row_indices(i)) + my_block(i, j)
1298 END DO
1299 END DO
1300 END IF
1301 CALL matrix%matrix_struct%para_env%sum(sum_array)
1302
1303 CALL timestop(handle)
1304 END SUBROUTINE cp_fm_vectorssum
1305
1306! **************************************************************************************************
1307!> \brief copy one identically sized matrix in the other
1308!> \param source ...
1309!> \param destination ...
1310!> \note
1311!> see also cp_fm_to_fm_columns
1312! **************************************************************************************************
1313 SUBROUTINE cp_fm_to_fm_matrix(source, destination)
1314
1315 TYPE(cp_fm_type), INTENT(IN) :: source, destination
1316
1317 CHARACTER(LEN=*), PARAMETER :: routinen = 'cp_fm_to_fm_matrix'
1318
1319 INTEGER :: handle, npcol, nprow
1320
1321 CALL timeset(routinen, handle)
1322
1323 nprow = source%matrix_struct%context%num_pe(1)
1324 npcol = source%matrix_struct%context%num_pe(2)
1325
1326 IF ((.NOT. cp2k_is_parallel) .OR. &
1327 cp_fm_struct_equivalent(source%matrix_struct, &
1328 destination%matrix_struct)) THEN
1329 IF (SIZE(source%local_data, 1) /= SIZE(destination%local_data, 1) .OR. &
1330 SIZE(source%local_data, 2) /= SIZE(destination%local_data, 2)) THEN
1331 CALL cp_abort(__location__, &
1332 "Cannot copy full matrix <"//trim(source%name)// &
1333 "> to full matrix <"//trim(destination%name)// &
1334 ">. The local_data blocks have different sizes.")
1335 END IF
1336 CALL dcopy(SIZE(source%local_data, 1)*SIZE(source%local_data, 2), &
1337 source%local_data, 1, destination%local_data, 1)
1338 ELSE
1339 cpabort("Data structures of source and target full matrix are not equivalent")
1340 END IF
1341
1342 CALL timestop(handle)
1343
1344 END SUBROUTINE cp_fm_to_fm_matrix
1345
1346! **************************************************************************************************
1347!> \brief copy just a subset of columns of a fm to a fm
1348!> \param msource ...
1349!> \param mtarget ...
1350!> \param ncol ...
1351!> \param source_start ...
1352!> \param target_start ...
1353! **************************************************************************************************
1354 SUBROUTINE cp_fm_to_fm_columns(msource, mtarget, ncol, source_start, &
1355 target_start)
1356
1357 TYPE(cp_fm_type), INTENT(IN) :: msource, mtarget
1358 INTEGER, INTENT(IN) :: ncol
1359 INTEGER, INTENT(IN), OPTIONAL :: source_start, target_start
1360
1361 CHARACTER(LEN=*), PARAMETER :: routineN = 'cp_fm_to_fm_columns'
1362
1363 INTEGER :: handle, n, ss, ts
1364 REAL(KIND=dp), DIMENSION(:, :), POINTER :: a, b
1365#if defined(__parallel)
1366 INTEGER :: i
1367 INTEGER, DIMENSION(9) :: desca, descb
1368#endif
1369
1370 CALL timeset(routinen, handle)
1371
1372 ss = 1
1373 ts = 1
1374
1375 IF (PRESENT(source_start)) ss = source_start
1376 IF (PRESENT(target_start)) ts = target_start
1377
1378 n = msource%matrix_struct%nrow_global
1379
1380 a => msource%local_data
1381 b => mtarget%local_data
1382
1383#if defined(__parallel)
1384 desca(:) = msource%matrix_struct%descriptor(:)
1385 descb(:) = mtarget%matrix_struct%descriptor(:)
1386 DO i = 0, ncol - 1
1387 CALL pdcopy(n, a, 1, ss + i, desca, 1, b, 1, ts + i, descb, 1)
1388 END DO
1389#else
1390 IF (ss <= SIZE(a, 2) .AND. ts <= SIZE(b, 2)) THEN
1391 CALL dcopy(ncol*n, a(:, ss), 1, b(:, ts), 1)
1392 END IF
1393#endif
1394
1395 CALL timestop(handle)
1396
1397 END SUBROUTINE cp_fm_to_fm_columns
1398
1399! **************************************************************************************************
1400!> \brief copy just a triangular matrix
1401!> \param msource ...
1402!> \param mtarget ...
1403!> \param uplo ...
1404! **************************************************************************************************
1405 SUBROUTINE cp_fm_to_fm_triangular(msource, mtarget, uplo)
1406
1407 TYPE(cp_fm_type), INTENT(IN) :: msource, mtarget
1408 CHARACTER(LEN=1), OPTIONAL, INTENT(IN) :: uplo
1409
1410 CHARACTER(LEN=*), PARAMETER :: routinen = 'cp_fm_to_fm_triangular'
1411
1412 CHARACTER(LEN=1) :: myuplo
1413 INTEGER :: handle, ncol, nrow
1414 REAL(kind=dp), DIMENSION(:, :), POINTER :: a, b
1415#if defined(__parallel)
1416 INTEGER, DIMENSION(9) :: desca, descb
1417#endif
1418
1419 CALL timeset(routinen, handle)
1420
1421 myuplo = 'U'
1422 IF (PRESENT(uplo)) myuplo = uplo
1423
1424 nrow = msource%matrix_struct%nrow_global
1425 ncol = msource%matrix_struct%ncol_global
1426
1427 a => msource%local_data
1428 b => mtarget%local_data
1429
1430#if defined(__parallel)
1431 desca(:) = msource%matrix_struct%descriptor(:)
1432 descb(:) = mtarget%matrix_struct%descriptor(:)
1433 CALL pdlacpy(myuplo, nrow, ncol, a(1, 1), 1, 1, desca, b(1, 1), 1, 1, descb)
1434#else
1435 CALL dlacpy(myuplo, nrow, ncol, a(1, 1), nrow, b(1, 1), nrow)
1436#endif
1437
1438 CALL timestop(handle)
1439
1440 END SUBROUTINE cp_fm_to_fm_triangular
1441
1442! **************************************************************************************************
1443!> \brief copy just a part ot the matrix
1444!> \param msource ...
1445!> \param mtarget ...
1446!> \param nrow ...
1447!> \param ncol ...
1448!> \param s_firstrow ...
1449!> \param s_firstcol ...
1450!> \param t_firstrow ...
1451!> \param t_firstcol ...
1452! **************************************************************************************************
1453
1454 SUBROUTINE cp_fm_to_fm_submat(msource, mtarget, nrow, ncol, s_firstrow, s_firstcol, t_firstrow, t_firstcol)
1455
1456 TYPE(cp_fm_type), INTENT(IN) :: msource, mtarget
1457 INTEGER, INTENT(IN) :: nrow, ncol, s_firstrow, &
1458 s_firstcol, t_firstrow, &
1459 t_firstcol
1460
1461 CHARACTER(LEN=*), PARAMETER :: routinen = 'cp_fm_to_fm_submat'
1462
1463 INTEGER :: handle, i, na, nb, ss, ts
1464 REAL(kind=dp), DIMENSION(:, :), POINTER :: a, b
1465#if defined(__parallel)
1466 INTEGER, DIMENSION(9) :: desca, descb
1467#endif
1468
1469 CALL timeset(routinen, handle)
1470
1471 a => msource%local_data
1472 b => mtarget%local_data
1473
1474 na = msource%matrix_struct%nrow_global
1475 nb = mtarget%matrix_struct%nrow_global
1476! nrow must be <= na and nb
1477 IF (nrow > na) THEN
1478 cpabort("cannot copy because nrow > number of rows of source matrix")
1479 END IF
1480 IF (nrow > nb) THEN
1481 cpabort("cannot copy because nrow > number of rows of target matrix")
1482 END IF
1483 na = msource%matrix_struct%ncol_global
1484 nb = mtarget%matrix_struct%ncol_global
1485! ncol must be <= na_col and nb_col
1486 IF (ncol > na) THEN
1487 cpabort("cannot copy because nrow > number of rows of source matrix")
1488 END IF
1489 IF (ncol > nb) THEN
1490 cpabort("cannot copy because nrow > number of rows of target matrix")
1491 END IF
1492
1493#if defined(__parallel)
1494 desca(:) = msource%matrix_struct%descriptor(:)
1495 descb(:) = mtarget%matrix_struct%descriptor(:)
1496 DO i = 0, ncol - 1
1497 ss = s_firstcol + i
1498 ts = t_firstcol + i
1499 CALL pdcopy(nrow, a, s_firstrow, ss, desca, 1, b, t_firstrow, ts, descb, 1)
1500 END DO
1501#else
1502 DO i = 0, ncol - 1
1503 ss = s_firstcol + i
1504 ts = t_firstcol + i
1505 CALL dcopy(nrow, a(s_firstrow:, ss), 1, b(t_firstrow:, ts), 1)
1506 END DO
1507#endif
1508
1509 CALL timestop(handle)
1510 END SUBROUTINE cp_fm_to_fm_submat
1511
1512! **************************************************************************************************
1513!> \brief General copy of a fm matrix to another fm matrix.
1514!> Uses non-blocking MPI rather than ScaLAPACK.
1515!>
1516!> \param source input fm matrix
1517!> \param destination output fm matrix
1518!> \param para_env parallel environment corresponding to the BLACS env that covers all parts
1519!> of the input and output matrices
1520!> \par History
1521!> 31-Jan-2017 : Re-implemented using non-blocking MPI [IainB, MarkT]
1522! **************************************************************************************************
1523 SUBROUTINE cp_fm_copy_general(source, destination, para_env)
1524 TYPE(cp_fm_type), INTENT(IN) :: source, destination
1525 TYPE(mp_para_env_type), INTENT(IN) :: para_env
1526
1527 CHARACTER(LEN=*), PARAMETER :: routinen = 'cp_fm_copy_general'
1528
1529 INTEGER :: handle
1530 TYPE(copy_info_type) :: info
1531
1532 CALL timeset(routinen, handle)
1533
1534 CALL cp_fm_start_copy_general(source, destination, para_env, info)
1535 IF (ASSOCIATED(destination%matrix_struct)) THEN
1536 CALL cp_fm_finish_copy_general(destination, info)
1537 END IF
1538 IF (ASSOCIATED(source%matrix_struct)) THEN
1539 CALL cp_fm_cleanup_copy_general(info)
1540 END IF
1541
1542 CALL timestop(handle)
1543 END SUBROUTINE cp_fm_copy_general
1544
1545! **************************************************************************************************
1546!> \brief Initiates the copy operation: get distribution data, post MPI isend and irecvs
1547!> \param source input fm matrix
1548!> \param destination output fm matrix
1549!> \param para_env parallel environment corresponding to the BLACS env that covers all parts
1550!> of the input and output matrices
1551!> \param info all of the data that will be needed to complete the copy operation
1552! **************************************************************************************************
1553 SUBROUTINE cp_fm_start_copy_general(source, destination, para_env, info)
1554 TYPE(cp_fm_type), INTENT(IN) :: source, destination
1555 TYPE(mp_para_env_type), INTENT(IN) :: para_env
1556 TYPE(copy_info_type), INTENT(OUT) :: info
1557
1558 CHARACTER(LEN=*), PARAMETER :: routinen = 'cp_fm_start_copy_general'
1559
1560 INTEGER :: dest_p_i, dest_q_j, global_rank, global_size, handle, i, j, k, mpi_rank, &
1561 ncol_block_dest, ncol_block_src, ncol_local_recv, ncol_local_send, ncols, &
1562 nrow_block_dest, nrow_block_src, nrow_local_recv, nrow_local_send, nrows, p, q, &
1563 recv_rank, recv_size, send_rank, send_size
1564 INTEGER, ALLOCATABLE, DIMENSION(:) :: all_ranks, dest2global, dest_p, dest_q, &
1565 recv_count, send_count, send_disp, &
1566 source2global, src_p, src_q
1567 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: dest_blacs2mpi
1568 INTEGER, DIMENSION(2) :: dest_block, dest_block_tmp, dest_num_pe, &
1569 src_block, src_block_tmp, src_num_pe
1570 INTEGER, DIMENSION(:), POINTER :: recv_col_indices, recv_row_indices, &
1571 send_col_indices, send_row_indices
1572 TYPE(cp_fm_struct_type), POINTER :: recv_dist, send_dist
1573 TYPE(mp_request_type), DIMENSION(6) :: recv_req, send_req
1574
1575 CALL timeset(routinen, handle)
1576
1577 IF (.NOT. cp2k_is_parallel) THEN
1578 ! Just copy all of the matrix data into a 'send buffer', to be unpacked later
1579 nrow_local_send = SIZE(source%local_data, 1)
1580 ncol_local_send = SIZE(source%local_data, 2)
1581 ALLOCATE (info%send_buf(nrow_local_send*ncol_local_send))
1582 k = 0
1583 DO j = 1, ncol_local_send
1584 DO i = 1, nrow_local_send
1585 k = k + 1
1586 info%send_buf(k) = source%local_data(i, j)
1587 END DO
1588 END DO
1589 ELSE
1590 NULLIFY (recv_dist, send_dist)
1591 NULLIFY (recv_col_indices, recv_row_indices, send_col_indices, send_row_indices)
1592
1593 ! The 'global' communicator contains both the source and destination decompositions
1594 global_size = para_env%num_pe
1595 global_rank = para_env%mepos
1596
1597 ! The source/send decomposition and destination/recv decompositions may only exist on
1598 ! on a subset of the processes involved in the communication
1599 ! Check if the source and/or destination arguments are .not. ASSOCIATED():
1600 ! if so, skip the send / recv parts (since these processes do not participate in the sending/receiving distribution)
1601 IF (ASSOCIATED(destination%matrix_struct)) THEN
1602 recv_dist => destination%matrix_struct
1603 recv_rank = recv_dist%para_env%mepos
1604 ELSE
1605 recv_rank = mp_proc_null
1606 END IF
1607
1608 IF (ASSOCIATED(source%matrix_struct)) THEN
1609 send_dist => source%matrix_struct
1610 send_rank = send_dist%para_env%mepos
1611 ELSE
1612 send_rank = mp_proc_null
1613 END IF
1614
1615 ! Map the rank in the source/dest communicator to the global rank
1616 ALLOCATE (all_ranks(0:global_size - 1))
1617
1618 CALL para_env%allgather(send_rank, all_ranks)
1619 IF (ASSOCIATED(recv_dist)) THEN
1620 ALLOCATE (source2global(0:count(all_ranks /= mp_proc_null) - 1))
1621 DO i = 0, global_size - 1
1622 IF (all_ranks(i) /= mp_proc_null) THEN
1623 source2global(all_ranks(i)) = i
1624 END IF
1625 END DO
1626 END IF
1627
1628 CALL para_env%allgather(recv_rank, all_ranks)
1629 IF (ASSOCIATED(send_dist)) THEN
1630 ALLOCATE (dest2global(0:count(all_ranks /= mp_proc_null) - 1))
1631 DO i = 0, global_size - 1
1632 IF (all_ranks(i) /= mp_proc_null) THEN
1633 dest2global(all_ranks(i)) = i
1634 END IF
1635 END DO
1636 END IF
1637 DEALLOCATE (all_ranks)
1638
1639 ! Some data from the two decompositions will be needed by all processes in the global group :
1640 ! process grid shape, block size, and the BLACS-to-MPI mapping
1641
1642 ! The global root process will receive the data (from the root process in each decomposition)
1643 send_req(:) = mp_request_null
1644 IF (global_rank == 0) THEN
1645 recv_req(:) = mp_request_null
1646 CALL para_env%irecv(src_block, mp_any_source, recv_req(1), tag=src_tag)
1647 CALL para_env%irecv(dest_block, mp_any_source, recv_req(2), tag=dest_tag)
1648 CALL para_env%irecv(src_num_pe, mp_any_source, recv_req(3), tag=src_tag)
1649 CALL para_env%irecv(dest_num_pe, mp_any_source, recv_req(4), tag=dest_tag)
1650 END IF
1651
1652 IF (ASSOCIATED(send_dist)) THEN
1653 IF ((send_rank == 0)) THEN
1654 ! need to use separate buffers here in case this is actually global rank 0
1655 src_block_tmp = [send_dist%nrow_block, send_dist%ncol_block]
1656 CALL para_env%isend(src_block_tmp, 0, send_req(1), tag=src_tag)
1657 CALL para_env%isend(send_dist%context%num_pe, 0, send_req(2), tag=src_tag)
1658 END IF
1659 END IF
1660
1661 IF (ASSOCIATED(recv_dist)) THEN
1662 IF ((recv_rank == 0)) THEN
1663 dest_block_tmp = [recv_dist%nrow_block, recv_dist%ncol_block]
1664 CALL para_env%isend(dest_block_tmp, 0, send_req(3), tag=dest_tag)
1665 CALL para_env%isend(recv_dist%context%num_pe, 0, send_req(4), tag=dest_tag)
1666 END IF
1667 END IF
1668
1669 IF (global_rank == 0) THEN
1670 CALL mp_waitall(recv_req(1:4))
1671 ! Now we know the process decomposition, we can allocate the arrays to hold the blacs2mpi mapping
1672 ALLOCATE (info%src_blacs2mpi(0:src_num_pe(1) - 1, 0:src_num_pe(2) - 1), &
1673 dest_blacs2mpi(0:dest_num_pe(1) - 1, 0:dest_num_pe(2) - 1) &
1674 )
1675 CALL para_env%irecv(info%src_blacs2mpi, mp_any_source, recv_req(5), tag=src_tag)
1676 CALL para_env%irecv(dest_blacs2mpi, mp_any_source, recv_req(6), tag=dest_tag)
1677 END IF
1678
1679 IF (ASSOCIATED(send_dist)) THEN
1680 IF ((send_rank == 0)) THEN
1681 CALL para_env%isend(send_dist%context%blacs2mpi(:, :), 0, send_req(5), tag=src_tag)
1682 END IF
1683 END IF
1684
1685 IF (ASSOCIATED(recv_dist)) THEN
1686 IF ((recv_rank == 0)) THEN
1687 CALL para_env%isend(recv_dist%context%blacs2mpi(:, :), 0, send_req(6), tag=dest_tag)
1688 END IF
1689 END IF
1690
1691 IF (global_rank == 0) THEN
1692 CALL mp_waitall(recv_req(5:6))
1693 END IF
1694
1695 ! Finally, broadcast the data to all processes in the global communicator
1696 CALL para_env%bcast(src_block, 0)
1697 CALL para_env%bcast(dest_block, 0)
1698 CALL para_env%bcast(src_num_pe, 0)
1699 CALL para_env%bcast(dest_num_pe, 0)
1700 info%src_num_pe(1:2) = src_num_pe(1:2)
1701 info%nblock_src(1:2) = src_block(1:2)
1702 IF (global_rank /= 0) THEN
1703 ALLOCATE (info%src_blacs2mpi(0:src_num_pe(1) - 1, 0:src_num_pe(2) - 1), &
1704 dest_blacs2mpi(0:dest_num_pe(1) - 1, 0:dest_num_pe(2) - 1) &
1705 )
1706 END IF
1707 CALL para_env%bcast(info%src_blacs2mpi, 0)
1708 CALL para_env%bcast(dest_blacs2mpi, 0)
1709
1710 recv_size = dest_num_pe(1)*dest_num_pe(2)
1711 send_size = src_num_pe(1)*src_num_pe(2)
1712 info%send_size = send_size
1713 CALL mp_waitall(send_req(:))
1714
1715 ! Setup is now complete, we can start the actual communication here.
1716 ! The order implemented here is:
1717 ! DEST_1
1718 ! compute recv sizes
1719 ! call irecv
1720 ! SRC_1
1721 ! compute send sizes
1722 ! pack send buffers
1723 ! call isend
1724 ! DEST_2
1725 ! wait for the recvs and unpack buffers (this part eventually will go into another
1726 ! routine to allow comms to run concurrently)
1727 ! SRC_2
1728 ! wait for the sends
1729
1730 ! DEST_1
1731 IF (ASSOCIATED(recv_dist)) THEN
1732 CALL cp_fm_struct_get(recv_dist, row_indices=recv_row_indices, &
1733 col_indices=recv_col_indices &
1734 )
1735 info%recv_col_indices => recv_col_indices
1736 info%recv_row_indices => recv_row_indices
1737 nrow_block_src = src_block(1)
1738 ncol_block_src = src_block(2)
1739 ALLOCATE (recv_count(0:send_size - 1), info%recv_disp(0:send_size - 1), info%recv_request(0:send_size - 1))
1740
1741 ! Determine the recv counts, allocate the receive buffers, call mpi_irecv for all the non-zero sized receives
1742 nrow_local_recv = recv_dist%nrow_locals(recv_dist%context%mepos(1))
1743 ncol_local_recv = recv_dist%ncol_locals(recv_dist%context%mepos(2))
1744 info%nlocal_recv(1) = nrow_local_recv
1745 info%nlocal_recv(2) = ncol_local_recv
1746 ! Initialise src_p, src_q arrays (sized using number of rows/cols in the receiving distribution)
1747 ALLOCATE (src_p(nrow_local_recv), src_q(ncol_local_recv))
1748 DO i = 1, nrow_local_recv
1749 ! For each local row we will receive, we look up its global row (in recv_row_indices),
1750 ! then work out which row block it comes from, and which process row that row block comes from.
1751 src_p(i) = mod(((recv_row_indices(i) - 1)/nrow_block_src), src_num_pe(1))
1752 END DO
1753 DO j = 1, ncol_local_recv
1754 ! Similarly for the columns
1755 src_q(j) = mod(((recv_col_indices(j) - 1)/ncol_block_src), src_num_pe(2))
1756 END DO
1757 ! src_p/q now contains the process row/column ID that will send data to that row/column
1758
1759 DO q = 0, src_num_pe(2) - 1
1760 ncols = count(src_q == q)
1761 DO p = 0, src_num_pe(1) - 1
1762 nrows = count(src_p == p)
1763 ! Use the send_dist here as we are looking up the processes where the data comes from
1764 recv_count(info%src_blacs2mpi(p, q)) = nrows*ncols
1765 END DO
1766 END DO
1767 DEALLOCATE (src_p, src_q)
1768
1769 ! Use one long buffer (and displacements into that buffer)
1770 ! this prevents the need for a rectangular array where not all elements will be populated
1771 ALLOCATE (info%recv_buf(sum(recv_count(:))))
1772 info%recv_disp(0) = 0
1773 DO i = 1, send_size - 1
1774 info%recv_disp(i) = info%recv_disp(i - 1) + recv_count(i - 1)
1775 END DO
1776
1777 ! Issue receive calls on ranks which expect data
1778 DO k = 0, send_size - 1
1779 IF (recv_count(k) > 0) THEN
1780 CALL para_env%irecv(info%recv_buf(info%recv_disp(k) + 1:info%recv_disp(k) + recv_count(k)), &
1781 source2global(k), info%recv_request(k))
1782 END IF
1783 END DO
1784 DEALLOCATE (source2global)
1785 END IF ! ASSOCIATED(recv_dist)
1786
1787 ! SRC_1
1788 IF (ASSOCIATED(send_dist)) THEN
1789 CALL cp_fm_struct_get(send_dist, row_indices=send_row_indices, &
1790 col_indices=send_col_indices &
1791 )
1792 nrow_block_dest = dest_block(1)
1793 ncol_block_dest = dest_block(2)
1794 ALLOCATE (send_count(0:recv_size - 1), send_disp(0:recv_size - 1), info%send_request(0:recv_size - 1))
1795
1796 ! Determine the send counts, allocate the send buffers
1797 nrow_local_send = send_dist%nrow_locals(send_dist%context%mepos(1))
1798 ncol_local_send = send_dist%ncol_locals(send_dist%context%mepos(2))
1799
1800 ! Initialise dest_p, dest_q arrays (sized nrow_local, ncol_local)
1801 ! i.e. number of rows,cols in the sending distribution
1802 ALLOCATE (dest_p(nrow_local_send), dest_q(ncol_local_send))
1803
1804 DO i = 1, nrow_local_send
1805 ! Use the send_dist%row_indices() here (we are looping over the local rows we will send)
1806 dest_p(i) = mod(((send_row_indices(i) - 1)/nrow_block_dest), dest_num_pe(1))
1807 END DO
1808 DO j = 1, ncol_local_send
1809 dest_q(j) = mod(((send_col_indices(j) - 1)/ncol_block_dest), dest_num_pe(2))
1810 END DO
1811 ! dest_p/q now contain the process row/column ID that will receive data from that row/column
1812
1813 DO q = 0, dest_num_pe(2) - 1
1814 ncols = count(dest_q == q)
1815 DO p = 0, dest_num_pe(1) - 1
1816 nrows = count(dest_p == p)
1817 send_count(dest_blacs2mpi(p, q)) = nrows*ncols
1818 END DO
1819 END DO
1820 DEALLOCATE (dest_p, dest_q)
1821
1822 ! Allocate the send buffer using send_count -- and calculate the offset into the buffer for each process
1823 ALLOCATE (info%send_buf(sum(send_count(:))))
1824 send_disp(0) = 0
1825 DO k = 1, recv_size - 1
1826 send_disp(k) = send_disp(k - 1) + send_count(k - 1)
1827 END DO
1828
1829 ! Loop over the smat, pack the send buffers
1830 send_count(:) = 0
1831 DO j = 1, ncol_local_send
1832 ! Use send_col_indices and row_indices here, as we are looking up the global row/column number of local rows.
1833 dest_q_j = mod(((send_col_indices(j) - 1)/ncol_block_dest), dest_num_pe(2))
1834 DO i = 1, nrow_local_send
1835 dest_p_i = mod(((send_row_indices(i) - 1)/nrow_block_dest), dest_num_pe(1))
1836 mpi_rank = dest_blacs2mpi(dest_p_i, dest_q_j)
1837 send_count(mpi_rank) = send_count(mpi_rank) + 1
1838 info%send_buf(send_disp(mpi_rank) + send_count(mpi_rank)) = source%local_data(i, j)
1839 END DO
1840 END DO
1841
1842 ! For each non-zero send_count, call mpi_isend
1843 DO k = 0, recv_size - 1
1844 IF (send_count(k) > 0) THEN
1845 CALL para_env%isend(info%send_buf(send_disp(k) + 1:send_disp(k) + send_count(k)), &
1846 dest2global(k), info%send_request(k))
1847 END IF
1848 END DO
1849 DEALLOCATE (send_count, send_disp, dest2global)
1850 END IF ! ASSOCIATED(send_dist)
1851 DEALLOCATE (dest_blacs2mpi)
1852
1853 END IF !IF (.NOT. cp2k_is_parallel)
1854
1855 CALL timestop(handle)
1856
1857 END SUBROUTINE cp_fm_start_copy_general
1858
1859! **************************************************************************************************
1860!> \brief Completes the copy operation: wait for comms, unpack, clean up MPI state
1861!> \param destination output fm matrix
1862!> \param info all of the data that will be needed to complete the copy operation
1863! **************************************************************************************************
1864 SUBROUTINE cp_fm_finish_copy_general(destination, info)
1865 TYPE(cp_fm_type), INTENT(IN) :: destination
1866 TYPE(copy_info_type), INTENT(INOUT) :: info
1867
1868 CHARACTER(LEN=*), PARAMETER :: routinen = 'cp_fm_finish_copy_general'
1869
1870 INTEGER :: handle, i, j, k, mpi_rank, send_size, &
1871 src_p_i, src_q_j
1872 INTEGER, ALLOCATABLE, DIMENSION(:) :: recv_count
1873 INTEGER, DIMENSION(2) :: nblock_src, nlocal_recv, src_num_pe
1874 INTEGER, DIMENSION(:), POINTER :: recv_col_indices, recv_row_indices
1875
1876 CALL timeset(routinen, handle)
1877
1878 IF (.NOT. cp2k_is_parallel) THEN
1879 ! Now unpack the data from the 'send buffer'
1880 k = 0
1881 DO j = 1, SIZE(destination%local_data, 2)
1882 DO i = 1, SIZE(destination%local_data, 1)
1883 k = k + 1
1884 destination%local_data(i, j) = info%send_buf(k)
1885 END DO
1886 END DO
1887 DEALLOCATE (info%send_buf)
1888 ELSE
1889 ! Set up local variables ...
1890 send_size = info%send_size
1891 nlocal_recv(1:2) = info%nlocal_recv(:)
1892 nblock_src(1:2) = info%nblock_src(:)
1893 src_num_pe(1:2) = info%src_num_pe(:)
1894 recv_col_indices => info%recv_col_indices
1895 recv_row_indices => info%recv_row_indices
1896
1897 ! ... use the local variables to do the work
1898 ! DEST_2
1899 CALL mp_waitall(info%recv_request(:))
1900 ALLOCATE (recv_count(0:send_size - 1))
1901 ! Loop over the rmat, filling it in with data from the recv buffers
1902 ! (here the block sizes, num_pes refer to the distribution of the source matrix)
1903 recv_count(:) = 0
1904 DO j = 1, nlocal_recv(2)
1905 src_q_j = mod(((recv_col_indices(j) - 1)/nblock_src(2)), src_num_pe(2))
1906 DO i = 1, nlocal_recv(1)
1907 src_p_i = mod(((recv_row_indices(i) - 1)/nblock_src(1)), src_num_pe(1))
1908 mpi_rank = info%src_blacs2mpi(src_p_i, src_q_j)
1909 recv_count(mpi_rank) = recv_count(mpi_rank) + 1
1910 destination%local_data(i, j) = info%recv_buf(info%recv_disp(mpi_rank) + recv_count(mpi_rank))
1911 END DO
1912 END DO
1913 DEALLOCATE (recv_count, info%recv_disp, info%recv_request, info%recv_buf, info%src_blacs2mpi)
1914 ! Invalidate the stored state
1915 NULLIFY (info%recv_col_indices, &
1916 info%recv_row_indices)
1917
1918 END IF
1919
1920 CALL timestop(handle)
1921
1922 END SUBROUTINE cp_fm_finish_copy_general
1923
1924! **************************************************************************************************
1925!> \brief Completes the copy operation: wait for comms clean up MPI state
1926!> \param info all of the data that will be needed to complete the copy operation
1927! **************************************************************************************************
1928 SUBROUTINE cp_fm_cleanup_copy_general(info)
1929 TYPE(copy_info_type), INTENT(INOUT) :: info
1930
1931 CHARACTER(LEN=*), PARAMETER :: routinen = 'cp_fm_cleanup_copy_general'
1932
1933 INTEGER :: handle
1934
1935 CALL timeset(routinen, handle)
1936
1937 IF (.NOT. cp2k_is_parallel) THEN
1938 ! Don't do anything - no MPI state for the serial case
1939 ELSE
1940 ! SRC_2
1941 ! If this process is also in the destination decomposition, this deallocate
1942 ! Was already done in cp_fm_finish_copy_general
1943 IF (ALLOCATED(info%src_blacs2mpi)) THEN
1944 DEALLOCATE (info%src_blacs2mpi)
1945 END IF
1946 CALL mp_waitall(info%send_request)
1947 DEALLOCATE (info%send_request, info%send_buf)
1948
1949 END IF
1950
1951 CALL timestop(handle)
1952
1953 END SUBROUTINE cp_fm_cleanup_copy_general
1954
1955! **************************************************************************************************
1956!> \brief General copy of a submatrix of fm matrix to a submatrix of another fm matrix.
1957!> The two matrices can have different contexts.
1958!>
1959!> Summary of distribution routines for dense matrices
1960!> The following will copy A(iA:iA+M-1,jA:jA+N-1) to B(iB:iB+M-1,jB:jB+N-1):
1961!>
1962!> call pdgemr2d(M,N,Aloc,iA,jA,descA,Bloc,iB,jB,descB,context)
1963!>
1964!> A process that is not a part of the context of A should set descA(2)
1965!> to -1, and similarly for B.
1966!>
1967!> \param source input fm matrix
1968!> \param destination output fm matrix
1969!> \param nrows number of rows of sub matrix to be copied
1970!> \param ncols number of cols of sub matrix to be copied
1971!> \param s_firstrow starting global row index of sub matrix in source
1972!> \param s_firstcol starting global col index of sub matrix in source
1973!> \param d_firstrow starting global row index of sub matrix in destination
1974!> \param d_firstcol starting global col index of sub matrix in destination
1975!> \param global_context process grid that covers all parts of either A or B.
1976! **************************************************************************************************
1977 SUBROUTINE cp_fm_to_fm_submat_general(source, &
1978 destination, &
1979 nrows, &
1980 ncols, &
1981 s_firstrow, &
1982 s_firstcol, &
1983 d_firstrow, &
1984 d_firstcol, &
1985 global_context)
1986
1987 TYPE(cp_fm_type), INTENT(IN) :: source, destination
1988 INTEGER, INTENT(IN) :: nrows, ncols, s_firstrow, s_firstcol, &
1989 d_firstrow, d_firstcol
1990
1991 CLASS(cp_blacs_type), INTENT(IN) :: global_context
1992
1993 CHARACTER(LEN=*), PARAMETER :: routinen = 'cp_fm_to_fm_submat_general'
1994
1995 LOGICAL :: debug
1996 INTEGER :: handle
1997#if defined(__parallel)
1998 INTEGER, DIMENSION(9) :: desca, descb
1999 REAL(kind=dp), DIMENSION(1, 1), TARGET :: dummy
2000 REAL(kind=dp), DIMENSION(:, :), POINTER :: smat, dmat
2001#endif
2002
2003 CALL timeset(routinen, handle)
2004
2005 debug = debug_this_module
2006
2007 IF (.NOT. cp2k_is_parallel) THEN
2008 CALL cp_fm_to_fm_submat(source, &
2009 destination, &
2010 nrows, &
2011 ncols, &
2012 s_firstrow, &
2013 s_firstcol, &
2014 d_firstrow, &
2015 d_firstcol)
2016 ELSE
2017#ifdef __parallel
2018 NULLIFY (smat, dmat)
2019 ! check whether source is available on this process
2020 IF (ASSOCIATED(source%matrix_struct)) THEN
2021 desca = source%matrix_struct%descriptor
2022 IF (nrows > source%matrix_struct%nrow_global) THEN
2023 cpabort("nrows is greater than nrow_global of source")
2024 END IF
2025 IF (ncols > source%matrix_struct%ncol_global) THEN
2026 cpabort("ncols is greater than ncol_global of source")
2027 END IF
2028 smat => source%local_data
2029 ELSE
2030 desca = -1
2031 smat => dummy
2032 END IF
2033 ! check destination is available on this process
2034 IF (ASSOCIATED(destination%matrix_struct)) THEN
2035 descb = destination%matrix_struct%descriptor
2036 IF (nrows > destination%matrix_struct%nrow_global) THEN
2037 cpabort("nrows is greater than nrow_global of destination")
2038 END IF
2039 IF (ncols > destination%matrix_struct%ncol_global) THEN
2040 cpabort("ncols is greater than ncol_global of destination")
2041 END IF
2042 dmat => destination%local_data
2043 ELSE
2044 descb = -1
2045 dmat => dummy
2046 END IF
2047 ! do copy
2048
2049 CALL pdgemr2d(nrows, &
2050 ncols, &
2051 smat, &
2052 s_firstrow, &
2053 s_firstcol, &
2054 desca, &
2055 dmat, &
2056 d_firstrow, &
2057 d_firstcol, &
2058 descb, &
2059 global_context%get_handle())
2060#else
2061 mark_used(global_context)
2062 cpabort("this subroutine only supports SCALAPACK")
2063#endif
2064 END IF
2065
2066 CALL timestop(handle)
2067
2068 END SUBROUTINE cp_fm_to_fm_submat_general
2069
2070! **************************************************************************************************
2071!> \brief ...
2072!> \param matrix ...
2073!> \param irow_global ...
2074!> \param icol_global ...
2075!> \param alpha ...
2076! **************************************************************************************************
2077 SUBROUTINE cp_fm_add_to_element(matrix, irow_global, icol_global, alpha)
2078
2079 ! Add alpha to the matrix element specified by the global indices
2080 ! irow_global and icol_global
2081
2082 ! - Creation (05.05.06,MK)
2083
2084 TYPE(cp_fm_type), INTENT(IN) :: matrix
2085 INTEGER, INTENT(IN) :: irow_global, icol_global
2086 REAL(kind=dp), INTENT(IN) :: alpha
2087
2088 INTEGER :: mypcol, myprow, npcol, nprow
2089 REAL(kind=dp), DIMENSION(:, :), POINTER :: a
2090 TYPE(cp_blacs_env_type), POINTER :: context
2091#if defined(__parallel)
2092 INTEGER :: icol_local, ipcol, iprow, &
2093 irow_local
2094 INTEGER, DIMENSION(9) :: desca
2095#endif
2096
2097 context => matrix%matrix_struct%context
2098
2099 myprow = context%mepos(1)
2100 mypcol = context%mepos(2)
2101
2102 nprow = context%num_pe(1)
2103 npcol = context%num_pe(2)
2104
2105 a => matrix%local_data
2106
2107#if defined(__parallel)
2108
2109 desca(:) = matrix%matrix_struct%descriptor(:)
2110
2111 CALL infog2l(irow_global, icol_global, desca, nprow, npcol, myprow, mypcol, &
2112 irow_local, icol_local, iprow, ipcol)
2113
2114 IF ((iprow == myprow) .AND. (ipcol == mypcol)) THEN
2115 a(irow_local, icol_local) = a(irow_local, icol_local) + alpha
2116 END IF
2117
2118#else
2119
2120 a(irow_global, icol_global) = a(irow_global, icol_global) + alpha
2121
2122#endif
2123
2124 END SUBROUTINE cp_fm_add_to_element
2125
2126! **************************************************************************************************
2127!> \brief ...
2128!> \param fm ...
2129!> \param unit ...
2130! **************************************************************************************************
2131 SUBROUTINE cp_fm_write_unformatted(fm, unit)
2132 TYPE(cp_fm_type), INTENT(IN) :: fm
2133 INTEGER, INTENT(IN) :: unit
2134
2135 CHARACTER(LEN=*), PARAMETER :: routinen = 'cp_fm_write_unformatted'
2136
2137 INTEGER :: handle, j, max_block, &
2138 ncol_global, nrow_global
2139 TYPE(mp_para_env_type), POINTER :: para_env
2140#if defined(__parallel)
2141 INTEGER :: i, i_block, icol_local, &
2142 in, info, ipcol, &
2143 iprow, irow_local, &
2144 mepos, &
2145 num_pe, rb, tag
2146 INTEGER, DIMENSION(9) :: desc
2147 REAL(kind=dp), DIMENSION(:), POINTER :: vecbuf
2148 REAL(kind=dp), DIMENSION(:, :), POINTER :: newdat
2149 TYPE(cp_blacs_type) :: ictxt_loc
2150 INTEGER, EXTERNAL :: numroc
2151#endif
2152
2153 CALL timeset(routinen, handle)
2154 CALL cp_fm_get_info(fm, nrow_global=nrow_global, ncol_global=ncol_global, ncol_block=max_block, &
2155 para_env=para_env)
2156
2157#if defined(__parallel)
2158 num_pe = para_env%num_pe
2159 mepos = para_env%mepos
2160 rb = nrow_global
2161 tag = 0
2162 ! get a new context
2163 CALL ictxt_loc%gridinit(para_env, 'R', 1, num_pe)
2164 CALL descinit(desc, nrow_global, ncol_global, rb, max_block, 0, 0, ictxt_loc%get_handle(), nrow_global, info)
2165 cpassert(info == 0)
2166 associate(nprow => ictxt_loc%num_pe(1), npcol => ictxt_loc%num_pe(2), &
2167 myprow => ictxt_loc%mepos(1), mypcol => ictxt_loc%mepos(2))
2168 in = numroc(ncol_global, max_block, mypcol, 0, npcol)
2169
2170 ALLOCATE (newdat(nrow_global, max(1, in)))
2171
2172 ! do the actual scalapack to cols reordering
2173 CALL pdgemr2d(nrow_global, ncol_global, fm%local_data, 1, 1, &
2174 fm%matrix_struct%descriptor, &
2175 newdat, 1, 1, desc, ictxt_loc%get_handle())
2176
2177 ALLOCATE (vecbuf(nrow_global*max_block))
2178 vecbuf = huge(1.0_dp) ! init for valgrind
2179
2180 DO i = 1, ncol_global, max(max_block, 1)
2181 i_block = min(max_block, ncol_global - i + 1)
2182 CALL infog2l(1, i, desc, nprow, npcol, myprow, mypcol, &
2183 irow_local, icol_local, iprow, ipcol)
2184 IF (ipcol == mypcol) THEN
2185 DO j = 1, i_block
2186 vecbuf((j - 1)*nrow_global + 1:nrow_global*j) = newdat(:, icol_local + j - 1)
2187 END DO
2188 END IF
2189
2190 IF (ipcol == 0) THEN
2191 ! do nothing
2192 ELSE
2193 IF (ipcol == mypcol) THEN
2194 CALL para_env%send(vecbuf(:), 0, tag)
2195 END IF
2196 IF (mypcol == 0) THEN
2197 CALL para_env%recv(vecbuf(:), ipcol, tag)
2198 END IF
2199 END IF
2200
2201 IF (unit > 0) THEN
2202 DO j = 1, i_block
2203 WRITE (unit) vecbuf((j - 1)*nrow_global + 1:nrow_global*j)
2204 END DO
2205 END IF
2206
2207 END DO
2208 END associate
2209 DEALLOCATE (vecbuf)
2210
2211 CALL ictxt_loc%gridexit()
2212
2213 DEALLOCATE (newdat)
2214
2215#else
2216
2217 IF (unit > 0) THEN
2218 DO j = 1, ncol_global
2219 WRITE (unit) fm%local_data(:, j)
2220 END DO
2221 END IF
2222
2223#endif
2224 CALL timestop(handle)
2225
2226 END SUBROUTINE cp_fm_write_unformatted
2227
2228! **************************************************************************************************
2229!> \brief Write out a full matrix in plain text.
2230!> \param fm the matrix to be outputted
2231!> \param unit the unit number for I/O
2232!> \param header optional header
2233!> \param value_format ...
2234! **************************************************************************************************
2235 SUBROUTINE cp_fm_write_formatted(fm, unit, header, value_format)
2236 TYPE(cp_fm_type), INTENT(IN) :: fm
2237 INTEGER, INTENT(IN) :: unit
2238 CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: header, value_format
2239
2240 CHARACTER(LEN=*), PARAMETER :: routinen = 'cp_fm_write_formatted'
2241
2242 CHARACTER(LEN=21) :: my_value_format
2243 INTEGER :: handle, i, j, max_block, &
2244 ncol_global, nrow_global
2245 TYPE(mp_para_env_type), POINTER :: para_env
2246#if defined(__parallel)
2247 INTEGER :: i_block, icol_local, &
2248 in, info, ipcol, &
2249 iprow, irow_local, &
2250 mepos, num_pe, rb, tag, k, &
2251 icol, irow
2252 INTEGER, DIMENSION(9) :: desc
2253 REAL(kind=dp), DIMENSION(:), POINTER :: vecbuf
2254 REAL(kind=dp), DIMENSION(:, :), POINTER :: newdat
2255 TYPE(cp_blacs_type) :: ictxt_loc
2256 INTEGER, EXTERNAL :: numroc
2257#endif
2258
2259 CALL timeset(routinen, handle)
2260 CALL cp_fm_get_info(fm, nrow_global=nrow_global, ncol_global=ncol_global, ncol_block=max_block, &
2261 para_env=para_env)
2262
2263 IF (PRESENT(value_format)) THEN
2264 cpassert(len_trim(adjustl(value_format)) < 11)
2265 my_value_format = "(I10, I10, "//trim(adjustl(value_format))//")"
2266 ELSE
2267 my_value_format = "(I10, I10, ES24.12)"
2268 END IF
2269
2270 IF (unit > 0) THEN
2271 IF (PRESENT(header)) WRITE (unit, *) header
2272 WRITE (unit, "(A2, A8, A10, A24)") "#", "Row", "Column", adjustl("Value")
2273 END IF
2274
2275#if defined(__parallel)
2276 num_pe = para_env%num_pe
2277 mepos = para_env%mepos
2278 rb = nrow_global
2279 tag = 0
2280 ! get a new context
2281 CALL ictxt_loc%gridinit(para_env, 'R', 1, num_pe)
2282 CALL descinit(desc, nrow_global, ncol_global, rb, max_block, 0, 0, ictxt_loc%get_handle(), nrow_global, info)
2283 cpassert(info == 0)
2284 associate(nprow => ictxt_loc%num_pe(1), npcol => ictxt_loc%num_pe(2), &
2285 myprow => ictxt_loc%mepos(1), mypcol => ictxt_loc%mepos(2))
2286 in = numroc(ncol_global, max_block, mypcol, 0, npcol)
2287
2288 ALLOCATE (newdat(nrow_global, max(1, in)))
2289
2290 ! do the actual scalapack to cols reordering
2291 CALL pdgemr2d(nrow_global, ncol_global, fm%local_data, 1, 1, &
2292 fm%matrix_struct%descriptor, &
2293 newdat, 1, 1, desc, ictxt_loc%get_handle())
2294
2295 ALLOCATE (vecbuf(nrow_global*max_block))
2296 vecbuf = huge(1.0_dp) ! init for valgrind
2297 irow = 1
2298 icol = 1
2299
2300 DO i = 1, ncol_global, max(max_block, 1)
2301 i_block = min(max_block, ncol_global - i + 1)
2302 CALL infog2l(1, i, desc, nprow, npcol, myprow, mypcol, &
2303 irow_local, icol_local, iprow, ipcol)
2304 IF (ipcol == mypcol) THEN
2305 DO j = 1, i_block
2306 vecbuf((j - 1)*nrow_global + 1:nrow_global*j) = newdat(:, icol_local + j - 1)
2307 END DO
2308 END IF
2309
2310 IF (ipcol == 0) THEN
2311 ! do nothing
2312 ELSE
2313 IF (ipcol == mypcol) THEN
2314 CALL para_env%send(vecbuf(:), 0, tag)
2315 END IF
2316 IF (mypcol == 0) THEN
2317 CALL para_env%recv(vecbuf(:), ipcol, tag)
2318 END IF
2319 END IF
2320
2321 IF (unit > 0) THEN
2322 DO j = 1, i_block
2323 DO k = (j - 1)*nrow_global + 1, nrow_global*j
2324 WRITE (unit=unit, fmt=my_value_format) irow, icol, vecbuf(k)
2325 irow = irow + 1
2326 IF (irow > nrow_global) THEN
2327 irow = 1
2328 icol = icol + 1
2329 END IF
2330 END DO
2331 END DO
2332 END IF
2333
2334 END DO
2335 END associate
2336 DEALLOCATE (vecbuf)
2337
2338 CALL ictxt_loc%gridexit()
2339
2340 DEALLOCATE (newdat)
2341
2342#else
2343
2344 IF (unit > 0) THEN
2345 DO j = 1, ncol_global
2346 DO i = 1, nrow_global
2347 WRITE (unit=unit, fmt=my_value_format) i, j, fm%local_data(i, j)
2348 END DO
2349 END DO
2350 END IF
2351
2352#endif
2353 CALL timestop(handle)
2354
2355 END SUBROUTINE cp_fm_write_formatted
2356
2357! **************************************************************************************************
2358!> \brief ...
2359!> \param fm ...
2360!> \param unit ...
2361! **************************************************************************************************
2362 SUBROUTINE cp_fm_read_unformatted(fm, unit)
2363 TYPE(cp_fm_type), INTENT(INOUT) :: fm
2364 INTEGER, INTENT(IN) :: unit
2365
2366 CHARACTER(LEN=*), PARAMETER :: routinen = 'cp_fm_read_unformatted'
2367
2368 INTEGER :: handle, j, max_block, &
2369 ncol_global, nrow_global
2370 TYPE(mp_para_env_type), POINTER :: para_env
2371#if defined(__parallel)
2372 INTEGER :: k, n_cols
2373 REAL(kind=dp), DIMENSION(:, :), POINTER :: vecbuf
2374#endif
2375
2376 CALL timeset(routinen, handle)
2377
2378 CALL cp_fm_get_info(fm, nrow_global=nrow_global, ncol_global=ncol_global, ncol_block=max_block, &
2379 para_env=para_env)
2380
2381#if defined(__parallel)
2382
2383 ! the parallel case could be made more efficient (see cp_fm_write_unformatted)
2384
2385 ALLOCATE (vecbuf(nrow_global, max_block))
2386
2387 DO j = 1, ncol_global, max_block
2388
2389 n_cols = min(max_block, ncol_global - j + 1)
2390 IF (para_env%mepos == 0) THEN
2391 DO k = 1, n_cols
2392 READ (unit) vecbuf(:, k)
2393 END DO
2394 END IF
2395 CALL para_env%bcast(vecbuf, 0)
2396 CALL cp_fm_set_submatrix(fm, vecbuf, start_row=1, start_col=j, n_cols=n_cols)
2397
2398 END DO
2399
2400 DEALLOCATE (vecbuf)
2401
2402#else
2403
2404 DO j = 1, ncol_global
2405 READ (unit) fm%local_data(:, j)
2406 END DO
2407
2408#endif
2409
2410 CALL timestop(handle)
2411
2412 END SUBROUTINE cp_fm_read_unformatted
2413
2414! **************************************************************************************************
2415!> \brief ...
2416!> \param mm_type ...
2417! **************************************************************************************************
2418 SUBROUTINE cp_fm_setup(mm_type)
2419 INTEGER, INTENT(IN) :: mm_type
2420
2421 cp_fm_mm_type = mm_type
2422 END SUBROUTINE cp_fm_setup
2423
2424! **************************************************************************************************
2425!> \brief ...
2426!> \return ...
2427! **************************************************************************************************
2428 FUNCTION cp_fm_get_mm_type() RESULT(res)
2429 INTEGER :: res
2430
2431 res = cp_fm_mm_type
2432 END FUNCTION cp_fm_get_mm_type
2433
2434! **************************************************************************************************
2435!> \brief ...
2436!> \param ictxt ...
2437!> \param prec ...
2438!> \return ...
2439! **************************************************************************************************
2440 FUNCTION cp_fm_pilaenv(ictxt, prec) RESULT(res)
2441 INTEGER :: ictxt
2442 CHARACTER(LEN=1) :: prec
2443 INTEGER :: res
2444#if defined(__parallel)
2445 INTEGER :: pilaenv
2446 res = pilaenv(ictxt, prec)
2447#else
2448 mark_used(ictxt)
2449 mark_used(prec)
2450 res = -1
2451#endif
2452
2453 END FUNCTION cp_fm_pilaenv
2454
2455END MODULE cp_fm_types
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:88
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:83
message_passing::mp_waitall
Definition message_passing.F:868
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_blacs_types
wrappers for the actual blacs calls. all functionality needed in the code should actually be provide ...
Definition cp_blacs_types.F:18
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:132
cp_fm_struct::cp_fm_struct_get
subroutine, public cp_fm_struct_get(fmstruct, para_env, context, descriptor, ncol_block, nrow_block, nrow_global, ncol_global, first_p_pos, row_indices, col_indices, nrow_local, ncol_local, nrow_locals, ncol_locals, local_leading_dimension)
returns the values of various attributes of the matrix structure
Definition cp_fm_struct.F:444
cp_fm_struct::cp_fm_struct_equivalent
logical function, public cp_fm_struct_equivalent(fmstruct1, fmstruct2)
returns true if the two matrix structures are equivalent, false otherwise.
Definition cp_fm_struct.F:392
cp_fm_struct::cp_fm_struct_retain
subroutine, public cp_fm_struct_retain(fmstruct)
retains a full matrix structure
Definition cp_fm_struct.F:341
cp_fm_struct::cp_fm_struct_write_info
subroutine, public cp_fm_struct_write_info(fmstruct, io_unit)
Write nicely formatted info about the FM struct to the given I/O unit.
Definition cp_fm_struct.F:482
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:355
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_copy_general
subroutine, public cp_fm_copy_general(source, destination, para_env)
General copy of a fm matrix to another fm matrix. Uses non-blocking MPI rather than ScaLAPACK.
Definition cp_fm_types.F:1524
cp_fm_types::cp_fm_get_diag
subroutine, public cp_fm_get_diag(matrix, diag)
returns the diagonal elements of a fm
Definition cp_fm_types.F:564
cp_fm_types::cp_fm_start_copy_general
subroutine, public cp_fm_start_copy_general(source, destination, para_env, info)
Initiates the copy operation: get distribution data, post MPI isend and irecvs.
Definition cp_fm_types.F:1554
cp_fm_types::cp_fm_cleanup_copy_general
subroutine, public cp_fm_cleanup_copy_general(info)
Completes the copy operation: wait for comms clean up MPI state.
Definition cp_fm_types.F:1929
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1038
cp_fm_types::cp_fm_get_mm_type
integer function, public cp_fm_get_mm_type()
...
Definition cp_fm_types.F:2429
cp_fm_types::cp_fm_vectorssum
subroutine, public cp_fm_vectorssum(matrix, sum_array, dir)
summing up all the elements along the matrix's i-th index or
Definition cp_fm_types.F:1256
cp_fm_types::cp_fm_write_unformatted
subroutine, public cp_fm_write_unformatted(fm, unit)
...
Definition cp_fm_types.F:2132
cp_fm_types::cp_fm_get_element
subroutine, public cp_fm_get_element(matrix, irow_global, icol_global, alpha, local)
returns an element of a fm this value is valid on every cpu using this call is expensive
Definition cp_fm_types.F:627
cp_fm_types::cp_fm_add_to_element
subroutine, public cp_fm_add_to_element(matrix, irow_global, icol_global, alpha)
...
Definition cp_fm_types.F:2078
cp_fm_types::cp_fm_set_all_submatrix
subroutine, public cp_fm_set_all_submatrix(fm, new_value, start_row, start_col, n_rows, n_cols)
sets a submatrix of a full matrix to a given value fm(start_row:start_row+n_rows,start_col:start_col+...
Definition cp_fm_types.F:865
cp_fm_types::cp_fm_setup
subroutine, public cp_fm_setup(mm_type)
...
Definition cp_fm_types.F:2419
cp_fm_types::cp_fm_set_submatrix
subroutine, public cp_fm_set_submatrix(fm, new_values, start_row, start_col, n_rows, n_cols, alpha, beta, transpose)
sets a submatrix of a full matrix fm(start_row:start_row+n_rows,start_col:start_col+n_cols) = alpha*o...
Definition cp_fm_types.F:750
cp_fm_types::cp_fm_read_unformatted
subroutine, public cp_fm_read_unformatted(fm, unit)
...
Definition cp_fm_types.F:2363
cp_fm_types::cp_fm_vectorsnorm
subroutine, public cp_fm_vectorsnorm(matrix, norm_array)
find the inorm of each column norm_{j}= sqrt( \sum_{i} A_{ij}*A_{ij} )
Definition cp_fm_types.F:1213
cp_fm_types::cp_fm_write_info
subroutine, public cp_fm_write_info(matrix, io_unit)
Write nicely formatted info about the FM to the given I/O unit (including the underlying FM struct)
Definition cp_fm_types.F:1070
cp_fm_types::cp_fm_maxabsrownorm
subroutine, public cp_fm_maxabsrownorm(matrix, a_max)
find the maximum over the rows of the sum of the absolute values of the elements of a given row = || ...
Definition cp_fm_types.F:1174
cp_fm_types::cp_fm_to_fm_submat_general
subroutine, public cp_fm_to_fm_submat_general(source, destination, nrows, ncols, s_firstrow, s_firstcol, d_firstrow, d_firstcol, global_context)
General copy of a submatrix of fm matrix to a submatrix of another fm matrix. The two matrices can ha...
Definition cp_fm_types.F:1986
cp_fm_types::cp_fm_to_fm_submat
subroutine, public cp_fm_to_fm_submat(msource, mtarget, nrow, ncol, s_firstrow, s_firstcol, t_firstrow, t_firstcol)
copy just a part ot the matrix
Definition cp_fm_types.F:1455
cp_fm_types::cp_fm_maxabsval
subroutine, public cp_fm_maxabsval(matrix, a_max, ir_max, ic_max)
find the maximum absolute value of the matrix element maxval(abs(matrix))
Definition cp_fm_types.F:1086
cp_fm_types::cp_fm_set_all
subroutine, public cp_fm_set_all(matrix, alpha, beta)
set all elements of a matrix to the same value, and optionally the diagonal to a different one
Definition cp_fm_types.F:534
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:165
cp_fm_types::cp_fm_finish_copy_general
subroutine, public cp_fm_finish_copy_general(destination, info)
Completes the copy operation: wait for comms, unpack, clean up MPI state.
Definition cp_fm_types.F:1865
cp_fm_types::cp_fm_get_submatrix
subroutine, public cp_fm_get_submatrix(fm, target_m, start_row, start_col, n_rows, n_cols, transpose)
gets a submatrix of a full matrix op(target_m)(1:n_rows,1:n_cols) =fm(start_row:start_row+n_rows,...
Definition cp_fm_types.F:925
cp_fm_types::cp_fm_set_element
subroutine, public cp_fm_set_element(matrix, irow_global, icol_global, alpha)
sets an element of a matrix
Definition cp_fm_types.F:684
cp_fm_types::cp_fm_init_random
subroutine, public cp_fm_init_random(matrix, ncol, start_col)
fills a matrix with random numbers
Definition cp_fm_types.F:452
cp_fm_types::cp_fm_to_fm_triangular
subroutine, public cp_fm_to_fm_triangular(msource, mtarget, uplo)
copy just a triangular matrix
Definition cp_fm_types.F:1406
cp_fm_types::cp_fm_pilaenv
integer function, public cp_fm_pilaenv(ictxt, prec)
...
Definition cp_fm_types.F:2441
cp_fm_types::cp_fm_write_formatted
subroutine, public cp_fm_write_formatted(fm, unit, header, value_format)
Write out a full matrix in plain text.
Definition cp_fm_types.F:2236
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
message_passing::mp_proc_null
integer, parameter, public mp_proc_null
Definition message_passing.F:121
message_passing::cp2k_is_parallel
logical, parameter, public cp2k_is_parallel
Definition message_passing.F:108
message_passing::mp_any_source
integer, parameter, public mp_any_source
Definition message_passing.F:110
message_passing::mp_request_null
type(mp_request_type), parameter, public mp_request_null
Definition message_passing.F:801
parallel_rng_types
Parallel (pseudo)random number generator (RNG) for multiple streams and substreams of random numbers.
Definition parallel_rng_types.F:51
parallel_rng_types::uniform
integer, parameter, public uniform
Definition parallel_rng_types.F:73
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_blacs_types::cp_blacs_type
Definition cp_blacs_types.F:30
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::copy_info_type
Stores the state of a copy between cp_fm_start_copy_general and cp_fm_finish_copy_general.
Definition cp_fm_types.F:138
cp_fm_types::cp_fm_p_type
just to build arrays of pointers to matrices
Definition cp_fm_types.F:128
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:114
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:750
message_passing::mp_request_type
Definition message_passing.F:610
parallel_rng_types::rng_stream_type
Definition parallel_rng_types.F:157