-
Notifications
You must be signed in to change notification settings - Fork 0
/
cp_dbcsr_output.F
691 lines (585 loc) · 28.1 KB
/
cp_dbcsr_output.F
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2023 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief DBCSR output in CP2K
!> \author VW
!> \date 2009-09-09
!> \version 0.1
!>
!> <b>Modification history:</b>
!> - Created 2009-09-09
! **************************************************************************************************
MODULE cp_dbcsr_output
USE atomic_kind_types, ONLY: atomic_kind_type,&
get_atomic_kind
USE basis_set_types, ONLY: get_gto_basis_set,&
gto_basis_set_type
USE cp_fm_types, ONLY: cp_fm_get_info,&
cp_fm_get_submatrix,&
cp_fm_type
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_type
USE dbcsr_api, ONLY: &
dbcsr_get_data_size, dbcsr_get_info, dbcsr_get_matrix_type, dbcsr_get_num_blocks, &
dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, &
dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_type, dbcsr_type_antisymmetric, &
dbcsr_type_no_symmetry, dbcsr_type_symmetric
USE kinds, ONLY: default_string_length,&
dp,&
int_8
USE machine, ONLY: m_flush
USE mathlib, ONLY: symmetrize_matrix
USE message_passing, ONLY: mp_para_env_type
USE orbital_pointers, ONLY: nso
USE particle_methods, ONLY: get_particle_set
USE particle_types, ONLY: particle_type
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type
USE qs_kind_types, ONLY: get_qs_kind,&
get_qs_kind_set,&
qs_kind_type
#include "./base/base_uses.f90"
IMPLICIT NONE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_dbcsr_output'
PUBLIC :: cp_dbcsr_write_sparse_matrix
PUBLIC :: cp_dbcsr_write_matrix_dist
PUBLIC :: write_fm_with_basis_info
PRIVATE
CONTAINS
! **************************************************************************************************
!> \brief Print a spherical matrix of blacs type.
!> \param blacs_matrix ...
!> \param before ...
!> \param after ...
!> \param qs_env ...
!> \param para_env ...
!> \param first_row ...
!> \param last_row ...
!> \param first_col ...
!> \param last_col ...
!> \param output_unit ...
!> \param omit_headers Write only the matrix data, not the row/column headers
!> \author Creation (12.06.2001,MK)
!> Allow for printing of a sub-matrix (01.07.2003,MK)
! **************************************************************************************************
SUBROUTINE write_fm_with_basis_info(blacs_matrix, before, after, qs_env, para_env, &
first_row, last_row, first_col, last_col, output_unit, omit_headers)
TYPE(cp_fm_type), INTENT(IN) :: blacs_matrix
INTEGER, INTENT(IN) :: before, after
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(mp_para_env_type), POINTER :: para_env
INTEGER, INTENT(IN), OPTIONAL :: first_row, last_row, first_col, last_col
INTEGER, INTENT(IN) :: output_unit
LOGICAL, INTENT(IN), OPTIONAL :: omit_headers
CHARACTER(LEN=60) :: matrix_name
INTEGER :: col1, col2, ncol_global, nrow_global, &
nsgf, row1, row2
LOGICAL :: my_omit_headers
REAL(KIND=dp), DIMENSION(:, :), POINTER :: matrix
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
IF (.NOT. ASSOCIATED(blacs_matrix%matrix_struct)) RETURN
CALL cp_fm_get_info(blacs_matrix, name=matrix_name, nrow_global=nrow_global, &
ncol_global=ncol_global)
ALLOCATE (matrix(nrow_global, ncol_global))
CALL cp_fm_get_submatrix(blacs_matrix, matrix)
! *** Get the matrix dimension and check the optional arguments ***
CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set)
CALL get_qs_kind_set(qs_kind_set=qs_kind_set, nsgf=nsgf)
IF (PRESENT(first_row)) THEN
row1 = MAX(1, first_row)
ELSE
row1 = 1
END IF
IF (PRESENT(last_row)) THEN
row2 = MIN(nsgf, last_row)
ELSE
row2 = nsgf
END IF
IF (PRESENT(first_col)) THEN
col1 = MAX(1, first_col)
ELSE
col1 = 1
END IF
IF (PRESENT(last_col)) THEN
col2 = MIN(nsgf, last_col)
ELSE
col2 = nsgf
END IF
IF (PRESENT(omit_headers)) THEN
my_omit_headers = omit_headers
ELSE
my_omit_headers = .FALSE.
END IF
CALL write_matrix_sym(matrix, matrix_name, before, after, qs_env, para_env, &
row1, row2, col1, col2, output_unit, omit_headers=my_omit_headers)
! *** Release work storage ***
IF (ASSOCIATED(matrix)) THEN
DEALLOCATE (matrix)
END IF
END SUBROUTINE write_fm_with_basis_info
! **************************************************************************************************
!> \brief ...
!> \param sparse_matrix ...
!> \param before ...
!> \param after ...
!> \param qs_env ...
!> \param para_env ...
!> \param first_row ...
!> \param last_row ...
!> \param first_col ...
!> \param last_col ...
!> \param scale ...
!> \param output_unit ...
!> \param omit_headers Write only the matrix data, not the row/column headers
! **************************************************************************************************
SUBROUTINE cp_dbcsr_write_sparse_matrix(sparse_matrix, before, after, qs_env, para_env, &
first_row, last_row, first_col, last_col, scale, &
output_unit, omit_headers)
TYPE(dbcsr_type) :: sparse_matrix
INTEGER, INTENT(IN) :: before, after
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(mp_para_env_type), POINTER :: para_env
INTEGER, INTENT(IN), OPTIONAL :: first_row, last_row, first_col, last_col
REAL(dp), INTENT(IN), OPTIONAL :: scale
INTEGER, INTENT(IN) :: output_unit
LOGICAL, INTENT(IN), OPTIONAL :: omit_headers
CHARACTER(LEN=default_string_length) :: matrix_name
INTEGER :: col1, col2, dim_col, dim_row, row1, row2
LOGICAL :: my_omit_headers, print_sym
REAL(KIND=dp), DIMENSION(:, :), POINTER :: matrix
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
NULLIFY (matrix)
CALL copy_repl_dbcsr_to_repl_fm(sparse_matrix, matrix)
CALL para_env%sum(matrix)
SELECT CASE (dbcsr_get_matrix_type(sparse_matrix))
CASE (dbcsr_type_symmetric)
CALL symmetrize_matrix(matrix, "upper_to_lower")
print_sym = .TRUE.
CASE (dbcsr_type_antisymmetric)
CALL symmetrize_matrix(matrix, "anti_upper_to_lower")
print_sym = .TRUE.
CASE (dbcsr_type_no_symmetry)
print_sym = .FALSE.
CASE DEFAULT
CPABORT("WRONG")
END SELECT
! *** Get the matrix dimension and check the optional arguments ***
CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set)
dim_row = SIZE(matrix, 1)
dim_col = SIZE(matrix, 2)
IF (PRESENT(first_row)) THEN
row1 = MAX(1, first_row)
ELSE
row1 = 1
END IF
IF (PRESENT(last_row)) THEN
row2 = MIN(dim_row, last_row)
ELSE
row2 = dim_row
END IF
IF (PRESENT(first_col)) THEN
col1 = MAX(1, first_col)
ELSE
col1 = 1
END IF
IF (PRESENT(last_col)) THEN
col2 = MIN(dim_col, last_col)
ELSE
col2 = dim_col
END IF
IF (PRESENT(scale)) THEN
matrix = matrix*scale
END IF
IF (PRESENT(omit_headers)) THEN
my_omit_headers = omit_headers
ELSE
my_omit_headers = .FALSE.
END IF
CALL dbcsr_get_info(sparse_matrix, name=matrix_name)
IF (print_sym) THEN
CALL write_matrix_sym(matrix, matrix_name, before, after, qs_env, para_env, &
row1, row2, col1, col2, output_unit, my_omit_headers)
ELSE
CALL write_matrix_gen(matrix, matrix_name, before, after, para_env, &
row1, row2, col1, col2, output_unit, my_omit_headers)
END IF
IF (ASSOCIATED(matrix)) THEN
DEALLOCATE (matrix)
END IF
END SUBROUTINE cp_dbcsr_write_sparse_matrix
! **************************************************************************************************
!> \brief ...
!> \param sparse_matrix ...
!> \param fm ...
! **************************************************************************************************
SUBROUTINE copy_repl_dbcsr_to_repl_fm(sparse_matrix, fm)
TYPE(dbcsr_type) :: sparse_matrix
REAL(KIND=dp), DIMENSION(:, :), POINTER :: fm
CHARACTER(len=*), PARAMETER :: routineN = 'copy_repl_dbcsr_to_repl_fm'
INTEGER :: blk, col, handle, i, j, nblkcols_total, &
nblkrows_total, nc, nr, row
INTEGER, ALLOCATABLE, DIMENSION(:) :: c_offset, r_offset
INTEGER, DIMENSION(:), POINTER :: col_blk_size, row_blk_size
REAL(KIND=dp), DIMENSION(:, :), POINTER :: DATA
TYPE(dbcsr_iterator_type) :: iter
CALL timeset(routineN, handle)
IF (ASSOCIATED(fm)) DEALLOCATE (fm)
CALL dbcsr_get_info(matrix=sparse_matrix, &
col_blk_size=col_blk_size, &
row_blk_size=row_blk_size, &
nblkrows_total=nblkrows_total, &
nblkcols_total=nblkcols_total)
!> this should be precomputed somewhere else
ALLOCATE (r_offset(nblkrows_total), c_offset(nblkcols_total))
r_offset(1) = 1
DO row = 2, nblkrows_total
r_offset(row) = r_offset(row - 1) + row_blk_size(row - 1)
END DO
nr = SUM(row_blk_size)
c_offset(1) = 1
DO col = 2, nblkcols_total
c_offset(col) = c_offset(col - 1) + col_blk_size(col - 1)
END DO
nc = SUM(col_blk_size)
!<
ALLOCATE (fm(nr, nc))
fm(:, :) = 0.0_dp
CALL dbcsr_iterator_start(iter, sparse_matrix)
DO WHILE (dbcsr_iterator_blocks_left(iter))
CALL dbcsr_iterator_next_block(iter, row, col, DATA, blk)
DO j = 1, SIZE(DATA, 2)
DO i = 1, SIZE(DATA, 1)
fm(r_offset(row) + i - 1, c_offset(col) + j - 1) = DATA(i, j)
END DO
END DO
END DO
CALL dbcsr_iterator_stop(iter)
DEALLOCATE (r_offset, c_offset)
CALL timestop(handle)
END SUBROUTINE copy_repl_dbcsr_to_repl_fm
! **************************************************************************************************
!> \brief Write a matrix or a sub-matrix to the output unit (symmetric)
!> \param matrix ...
!> \param matrix_name ...
!> \param before ...
!> \param after ...
!> \param qs_env ...
!> \param para_env ...
!> \param first_row ...
!> \param last_row ...
!> \param first_col ...
!> \param last_col ...
!> \param output_unit ...
!> \param omit_headers Write only the matrix data, not the row/column headers
!> \author Creation (01.07.2003,MK)
! **************************************************************************************************
SUBROUTINE write_matrix_sym(matrix, matrix_name, before, after, qs_env, para_env, &
first_row, last_row, first_col, last_col, output_unit, omit_headers)
REAL(KIND=dp), DIMENSION(:, :), POINTER :: matrix
CHARACTER(LEN=*), INTENT(IN) :: matrix_name
INTEGER, INTENT(IN) :: before, after
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(mp_para_env_type), POINTER :: para_env
INTEGER, INTENT(IN) :: first_row, last_row, first_col, &
last_col, output_unit
LOGICAL, INTENT(IN) :: omit_headers
CHARACTER(LEN=2) :: element_symbol
CHARACTER(LEN=25) :: fmtstr1
CHARACTER(LEN=35) :: fmtstr2
CHARACTER(LEN=6), DIMENSION(:), POINTER :: sgf_symbol
INTEGER :: from, iatom, icol, ikind, irow, iset, &
isgf, ishell, iso, jcol, l, left, &
natom, ncol, ndigits, nset, nsgf, &
right, to, width
INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf
INTEGER, DIMENSION(:), POINTER :: nshell
INTEGER, DIMENSION(:, :), POINTER :: lshell
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(gto_basis_set_type), POINTER :: orb_basis_set
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
IF (output_unit > 0) THEN
CALL m_flush(output_unit)
CALL get_qs_env(qs_env=qs_env, &
qs_kind_set=qs_kind_set, &
atomic_kind_set=atomic_kind_set, &
particle_set=particle_set)
natom = SIZE(particle_set)
CALL get_qs_kind_set(qs_kind_set=qs_kind_set, nsgf=nsgf)
ALLOCATE (first_sgf(natom))
ALLOCATE (last_sgf(natom))
CALL get_particle_set(particle_set, qs_kind_set, &
first_sgf=first_sgf, &
last_sgf=last_sgf)
! *** Definition of the variable formats ***
fmtstr1 = "(/,T2,23X, ( X,I5, X))"
IF (omit_headers) THEN
fmtstr2 = "(T2, (1X,F . ))"
ELSE
fmtstr2 = "(T2,2I5,2X,A2,1X,A8, (1X,F . ))"
END IF
! *** Write headline ***
WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") TRIM(matrix_name)
! *** Write the variable format strings ***
ndigits = after
width = before + ndigits + 3
ncol = INT(56/width)
right = MAX((ndigits - 2), 1)
left = width - right - 5
WRITE (UNIT=fmtstr1(11:12), FMT="(I2)") ncol
WRITE (UNIT=fmtstr1(14:15), FMT="(I2)") left
WRITE (UNIT=fmtstr1(21:22), FMT="(I2)") right
IF (omit_headers) THEN
WRITE (UNIT=fmtstr2(6:7), FMT="(I2)") ncol
WRITE (UNIT=fmtstr2(13:14), FMT="(I2)") width - 1
WRITE (UNIT=fmtstr2(16:17), FMT="(I2)") ndigits
ELSE
WRITE (UNIT=fmtstr2(22:23), FMT="(I2)") ncol
WRITE (UNIT=fmtstr2(29:30), FMT="(I2)") width - 1
WRITE (UNIT=fmtstr2(32:33), FMT="(I2)") ndigits
END IF
! *** Write the matrix in the selected format ***
DO icol = first_col, last_col, ncol
from = icol
to = MIN((from + ncol - 1), last_col)
IF (.NOT. omit_headers) THEN
WRITE (UNIT=output_unit, FMT=fmtstr1) (jcol, jcol=from, to)
END IF
irow = 1
DO iatom = 1, natom
NULLIFY (orb_basis_set)
CALL get_atomic_kind(particle_set(iatom)%atomic_kind, &
kind_number=ikind, element_symbol=element_symbol)
CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set)
IF (ASSOCIATED(orb_basis_set)) THEN
CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
nset=nset, nshell=nshell, l=lshell, sgf_symbol=sgf_symbol)
isgf = 1
DO iset = 1, nset
DO ishell = 1, nshell(iset)
l = lshell(ishell, iset)
DO iso = 1, nso(l)
IF ((irow >= first_row) .AND. (irow <= last_row)) THEN
IF (omit_headers) THEN
WRITE (UNIT=output_unit, FMT=fmtstr2) &
(matrix(irow, jcol), jcol=from, to)
ELSE
WRITE (UNIT=output_unit, FMT=fmtstr2) &
irow, iatom, element_symbol, sgf_symbol(isgf), &
(matrix(irow, jcol), jcol=from, to)
END IF
END IF
isgf = isgf + 1
irow = irow + 1
END DO
END DO
END DO
IF ((irow >= first_row) .AND. (irow <= last_row)) THEN
WRITE (UNIT=output_unit, FMT="(A)")
END IF
ELSE
DO iso = first_sgf(iatom), last_sgf(iatom)
IF ((irow >= first_row) .AND. (irow <= last_row)) THEN
IF (omit_headers) THEN
WRITE (UNIT=output_unit, FMT=fmtstr2) &
(matrix(irow, jcol), jcol=from, to)
ELSE
WRITE (UNIT=output_unit, FMT=fmtstr2) &
irow, iatom, element_symbol, " ", &
(matrix(irow, jcol), jcol=from, to)
END IF
END IF
irow = irow + 1
END DO
IF ((irow >= first_row) .AND. (irow <= last_row)) THEN
WRITE (UNIT=output_unit, FMT="(A)")
END IF
END IF
END DO
END DO
WRITE (UNIT=output_unit, FMT="(/)")
DEALLOCATE (first_sgf)
DEALLOCATE (last_sgf)
END IF
CALL para_env%sync()
IF (output_unit > 0) CALL m_flush(output_unit)
END SUBROUTINE write_matrix_sym
! **************************************************************************************************
!> \brief Write a matrix not necessarily symmetric (no index with atomic labels)
!> \param matrix ...
!> \param matrix_name ...
!> \param before ...
!> \param after ...
!> \param para_env ...
!> \param first_row ...
!> \param last_row ...
!> \param first_col ...
!> \param last_col ...
!> \param output_unit ...
!> \param omit_headers Write only the matrix data, not the row/column headers
!> \author Teodoro Laino [tlaino] - 10.2007 - University of Zurich
! **************************************************************************************************
SUBROUTINE write_matrix_gen(matrix, matrix_name, before, after, para_env, &
first_row, last_row, first_col, last_col, output_unit, omit_headers)
REAL(KIND=dp), DIMENSION(:, :), POINTER :: matrix
CHARACTER(LEN=*), INTENT(IN) :: matrix_name
INTEGER, INTENT(IN) :: before, after
TYPE(mp_para_env_type), POINTER :: para_env
INTEGER, INTENT(IN) :: first_row, last_row, first_col, &
last_col, output_unit
LOGICAL, INTENT(IN) :: omit_headers
CHARACTER(LEN=25) :: fmtstr1
CHARACTER(LEN=35) :: fmtstr2
INTEGER :: from, icol, irow, jcol, left, ncol, &
ndigits, right, to, width
IF (output_unit > 0) THEN
CALL m_flush(output_unit)
! *** Definition of the variable formats ***
fmtstr1 = "(/,T2,23X, ( X,I5, X))"
IF (omit_headers) THEN
fmtstr2 = "(T2, (1X,F . ))"
ELSE
fmtstr2 = "(T2, I5, 18X, (1X,F . ))"
END IF
! *** Write headline ***
WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") TRIM(matrix_name)
! *** Write the variable format strings ***
ndigits = after
width = before + ndigits + 3
ncol = INT(56/width)
right = MAX((ndigits - 2), 1)
left = width - right - 5
WRITE (UNIT=fmtstr1(11:12), FMT="(I2)") ncol
WRITE (UNIT=fmtstr1(14:15), FMT="(I2)") left
WRITE (UNIT=fmtstr1(21:22), FMT="(I2)") right
IF (omit_headers) THEN
WRITE (UNIT=fmtstr2(6:7), FMT="(I2)") ncol
WRITE (UNIT=fmtstr2(13:14), FMT="(I2)") width - 1
WRITE (UNIT=fmtstr2(16:17), FMT="(I2)") ndigits
ELSE
WRITE (UNIT=fmtstr2(22:23), FMT="(I2)") ncol
WRITE (UNIT=fmtstr2(29:30), FMT="(I2)") width - 1
WRITE (UNIT=fmtstr2(32:33), FMT="(I2)") ndigits
END IF
! *** Write the matrix in the selected format ***
DO icol = first_col, last_col, ncol
from = icol
to = MIN((from + ncol - 1), last_col)
IF (.NOT. omit_headers) THEN
WRITE (UNIT=output_unit, FMT=fmtstr1) (jcol, jcol=from, to)
END IF
irow = 1
DO irow = first_row, last_row
IF (omit_headers) THEN
WRITE (UNIT=output_unit, FMT=fmtstr2) &
irow, (matrix(irow, jcol), jcol=from, to)
ELSE
WRITE (UNIT=output_unit, FMT=fmtstr2) &
(matrix(irow, jcol), jcol=from, to)
END IF
END DO
END DO
WRITE (UNIT=output_unit, FMT="(/)")
END IF
CALL para_env%sync()
IF (output_unit > 0) CALL m_flush(output_unit)
END SUBROUTINE write_matrix_gen
! **************************************************************************************************
!> \brief Print the distribution of a sparse matrix.
!> \param matrix ...
!> \param output_unit ...
!> \param para_env ...
!> \par History
!> Creation (25.06.2003,MK)
! **************************************************************************************************
SUBROUTINE cp_dbcsr_write_matrix_dist(matrix, output_unit, para_env)
TYPE(dbcsr_type) :: matrix
INTEGER, INTENT(IN) :: output_unit
TYPE(mp_para_env_type), POINTER :: para_env
CHARACTER(LEN=*), PARAMETER :: routineN = 'cp_dbcsr_write_matrix_dist'
LOGICAL, PARAMETER :: full_output = .FALSE.
CHARACTER :: matrix_type
CHARACTER(LEN=default_string_length) :: matrix_name
INTEGER :: handle, ipe, mype, natom, nblock_max, &
nelement_max, npe, nrow, tmp(2)
INTEGER(KIND=int_8) :: nblock_sum, nblock_tot, nelement_sum
INTEGER, ALLOCATABLE, DIMENSION(:) :: nblock, nelement
LOGICAL :: ionode
REAL(KIND=dp) :: occupation
TYPE(cp_logger_type), POINTER :: logger
NULLIFY (logger)
logger => cp_get_default_logger()
CALL timeset(routineN, handle)
ionode = para_env%is_source()
mype = para_env%mepos + 1
npe = para_env%num_pe
! *** Allocate work storage ***
ALLOCATE (nblock(npe))
nblock(:) = 0
ALLOCATE (nelement(npe))
nelement(:) = 0
nblock(mype) = dbcsr_get_num_blocks(matrix)
nelement(mype) = dbcsr_get_data_size(matrix)
CALL dbcsr_get_info(matrix=matrix, &
name=matrix_name, &
matrix_type=matrix_type, &
nblkrows_total=natom, &
nfullrows_total=nrow)
IF (full_output) THEN
! XXXXXXXX should gather/scatter this on ionode
CALL para_env%sum(nblock)
CALL para_env%sum(nelement)
nblock_sum = SUM(INT(nblock, KIND=int_8))
nelement_sum = SUM(INT(nelement, KIND=int_8))
ELSE
nblock_sum = nblock(mype)
nblock_max = nblock(mype)
nelement_sum = nelement(mype)
nelement_max = nelement(mype)
CALL para_env%sum(nblock_sum)
CALL para_env%sum(nelement_sum)
tmp = (/nblock_max, nelement_max/)
CALL para_env%max(tmp)
nblock_max = tmp(1); nelement_max = tmp(2)
END IF
IF (matrix_type == dbcsr_type_symmetric .OR. &
matrix_type == dbcsr_type_antisymmetric) THEN
nblock_tot = INT(natom, KIND=int_8)*INT(natom + 1, KIND=int_8)/2
ELSE
nblock_tot = INT(natom, KIND=int_8)**2
END IF
occupation = -1.0_dp
IF (nblock_tot .NE. 0) occupation = 100.0_dp*REAL(nblock_sum, dp)/REAL(nblock_tot, dp)
IF (ionode) THEN
WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") &
"DISTRIBUTION OF THE "//TRIM(matrix_name)
IF (full_output) THEN
WRITE (UNIT=output_unit, FMT="(/,T3,A,/,/,(I9,T27,I10,T55,I10))") &
"Process Number of matrix blocks Number of matrix elements", &
(ipe - 1, nblock(ipe), nelement(ipe), ipe=1, npe)
WRITE (UNIT=output_unit, FMT="(/,T7,A3,T27,I10,T55,I10)") &
"Sum", nblock_sum, nelement_sum
WRITE (UNIT=output_unit, FMT="(/,T7,A3,T27,I10,A,F5.1,A,T55,I10,A,F5.1,A)") &
" of", nblock_tot, " (", occupation, " % occupation)"
ELSE
WRITE (UNIT=output_unit, FMT="(T15,A,T68,I13)") "Number of non-zero blocks:", nblock_sum
WRITE (UNIT=output_unit, FMT="(T15,A,T75,F6.2)") "Percentage non-zero blocks:", occupation
WRITE (UNIT=output_unit, FMT="(T15,A,T68,I13)") "Average number of blocks per CPU:", &
(nblock_sum + npe - 1)/npe
WRITE (UNIT=output_unit, FMT="(T15,A,T68,I13)") "Maximum number of blocks per CPU:", nblock_max
WRITE (UNIT=output_unit, FMT="(T15,A,T68,I13)") "Average number of matrix elements per CPU:", &
(nelement_sum + npe - 1)/npe
WRITE (UNIT=output_unit, FMT="(T15,A,T68,I13)") "Maximum number of matrix elements per CPU:", &
nelement_max
END IF
END IF
! *** Release work storage ***
DEALLOCATE (nblock)
DEALLOCATE (nelement)
CALL timestop(handle)
END SUBROUTINE cp_dbcsr_write_matrix_dist
END MODULE cp_dbcsr_output