-
Notifications
You must be signed in to change notification settings - Fork 53
Expand file tree
/
Copy pathdbcsr_operations.F
More file actions
3127 lines (2760 loc) · 142 KB
/
dbcsr_operations.F
File metadata and controls
3127 lines (2760 loc) · 142 KB
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
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
804
805
806
807
808
809
810
811
812
813
814
815
816
817
818
819
820
821
822
823
824
825
826
827
828
829
830
831
832
833
834
835
836
837
838
839
840
841
842
843
844
845
846
847
848
849
850
851
852
853
854
855
856
857
858
859
860
861
862
863
864
865
866
867
868
869
870
871
872
873
874
875
876
877
878
879
880
881
882
883
884
885
886
887
888
889
890
891
892
893
894
895
896
897
898
899
900
901
902
903
904
905
906
907
908
909
910
911
912
913
914
915
916
917
918
919
920
921
922
923
924
925
926
927
928
929
930
931
932
933
934
935
936
937
938
939
940
941
942
943
944
945
946
947
948
949
950
951
952
953
954
955
956
957
958
959
960
961
962
963
964
965
966
967
968
969
970
971
972
973
974
975
976
977
978
979
980
981
982
983
984
985
986
987
988
989
990
991
992
993
994
995
996
997
998
999
1000
!--------------------------------------------------------------------------------------------------!
! Copyright (C) by the DBCSR developers group - All rights reserved !
! This file is part of the DBCSR library. !
! !
! For information on the license, see the LICENSE file. !
! For further information please visit https://dbcsr.cp2k.org !
! SPDX-License-Identifier: GPL-2.0+ !
!--------------------------------------------------------------------------------------------------!
MODULE dbcsr_operations
!! Higher-level operations on DBCSR matrices.
USE dbcsr_array_types, ONLY: array_data, &
array_equality, &
array_get
USE dbcsr_blas_operations, ONLY: set_larnv_seed
USE dbcsr_block_access, ONLY: dbcsr_get_block_p, &
dbcsr_put_block, &
dbcsr_remove_block, &
dbcsr_reserve_blocks, &
dbcsr_reserve_block2d
USE dbcsr_block_operations, ONLY: dbcsr_block_conjg, &
dbcsr_block_partial_copy, &
dbcsr_block_real_neg, &
dbcsr_block_scale, &
dbcsr_data_clear
USE dbcsr_config, ONLY: default_resize_factor
USE dbcsr_data_methods, ONLY: &
dbcsr_data_clear_pointer, dbcsr_data_ensure_size, dbcsr_data_get_size, &
dbcsr_data_get_size_referenced, dbcsr_data_get_type, dbcsr_data_init, dbcsr_data_new, &
dbcsr_data_release, dbcsr_data_set_pointer, dbcsr_get_data, dbcsr_scalar, &
dbcsr_scalar_are_equal, dbcsr_scalar_fill_all, dbcsr_scalar_get_type, dbcsr_scalar_one, &
dbcsr_scalar_zero, dbcsr_type_1d_to_2d, dbcsr_get_data_p_d, dbcsr_get_data_p_s, dbcsr_scalar_set_type
USE dbcsr_data_operations, ONLY: dbcsr_data_convert, &
dbcsr_data_copyall, &
dbcsr_switch_data_area
USE dbcsr_dist_methods, ONLY: dbcsr_distribution_col_dist, &
dbcsr_distribution_local_cols, &
dbcsr_distribution_local_rows, &
dbcsr_distribution_mp, &
dbcsr_distribution_row_dist, &
dbcsr_distribution_get
USE dbcsr_dist_operations, ONLY: checker_square_proc, &
checker_tr, &
dbcsr_find_column, &
dbcsr_get_stored_coordinates, &
dbcsr_get_stored_block_info
USE dbcsr_index_operations, ONLY: dbcsr_index_checksum, &
dbcsr_index_compact, &
dbcsr_repoint_index
USE dbcsr_iterator_operations, ONLY: dbcsr_iterator_blocks_left, &
dbcsr_iterator_next_block, &
dbcsr_iterator_start, &
dbcsr_iterator_stop
USE dbcsr_methods, ONLY: &
dbcsr_col_block_offsets, dbcsr_distribution, dbcsr_get_data_size, dbcsr_get_data_type, &
dbcsr_get_index_memory_type, dbcsr_get_matrix_type, dbcsr_get_num_blocks, &
dbcsr_get_replication_type, dbcsr_has_symmetry, dbcsr_max_col_size, dbcsr_max_row_size, &
dbcsr_nblkcols_total, dbcsr_nblkrows_total, dbcsr_nfullcols_total, dbcsr_nfullrows_total, &
dbcsr_row_block_offsets, dbcsr_valid_index, dbcsr_get_nze, dbcsr_nfullcols_local, &
dbcsr_nfullrows_local, dbcsr_get_num_blocks, dbcsr_release, dbcsr_wm_use_mutable
USE dbcsr_mp_methods, ONLY: dbcsr_mp_group, &
dbcsr_mp_mynode, &
dbcsr_mp_mypcol, &
dbcsr_mp_myprow, &
dbcsr_mp_numnodes, &
dbcsr_mp_pgrid
USE dbcsr_ptr_util, ONLY: ensure_array_size, &
pointer_view
USE dbcsr_toollib, ONLY: swap
USE dbcsr_types, ONLY: &
dbcsr_data_obj, dbcsr_distribution_obj, dbcsr_filter_frobenius, dbcsr_func_artanh, &
dbcsr_func_asin, dbcsr_func_cos, dbcsr_func_ddsin, dbcsr_func_ddtanh, dbcsr_func_dsin, &
dbcsr_func_dtanh, dbcsr_func_inverse, dbcsr_func_inverse_special, dbcsr_func_sin, &
dbcsr_func_spread_from_zero, dbcsr_func_tanh, dbcsr_func_truncate, dbcsr_iterator, &
dbcsr_mp_obj, dbcsr_norm_column, dbcsr_norm_frobenius, dbcsr_norm_gershgorin, &
dbcsr_norm_maxabsnorm, dbcsr_repl_full, dbcsr_repl_none, dbcsr_scalar_type, dbcsr_type, &
dbcsr_type_antihermitian, dbcsr_type_antisymmetric, dbcsr_type_complex_4, &
dbcsr_type_complex_8, dbcsr_type_hermitian, dbcsr_type_no_symmetry, dbcsr_type_real_4, &
dbcsr_type_real_8, dbcsr_type_symmetric
USE dbcsr_dist_util, ONLY: find_block_of_element
USE dbcsr_work_operations, ONLY: dbcsr_create, &
dbcsr_finalize, &
dbcsr_work_create, &
add_work_coordinate
USE dbcsr_kinds, ONLY: dp, &
int_4, &
int_8, &
real_4, &
real_8, &
sp
USE dbcsr_mpiwrap, ONLY: mp_allgather, &
mp_max, &
mp_sum
#include "base/dbcsr_base_uses.f90"
!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dbcsr_operations'
! prettify protection
CHARACTER, PARAMETER :: xa = dbcsr_type_hermitian, xb = dbcsr_type_antihermitian, &
xc = dbcsr_type_no_symmetry
PUBLIC :: dbcsr_trace, dbcsr_dot, dbcsr_add_on_diag, &
dbcsr_set, dbcsr_scale, dbcsr_add, dbcsr_copy, &
dbcsr_copy_into_existing, &
dbcsr_get_diag, dbcsr_set_diag, &
dbcsr_get_block_diag, dbcsr_hadamard_product, &
dbcsr_filter, dbcsr_filter_anytype, dbcsr_scale_by_vector, &
dbcsr_function_of_elements, &
dbcsr_triu, &
dbcsr_init_random
PUBLIC :: dbcsr_sum_replicated
PUBLIC :: dbcsr_norm_scalar, dbcsr_norm_r8_vec, dbcsr_conjg, &
dbcsr_gershgorin_norm, dbcsr_maxabs, dbcsr_frobenius_norm
PUBLIC :: dbcsr_crop_matrix
PUBLIC :: dbcsr_get_info, dbcsr_may_be_dense, dbcsr_get_occupation
PUBLIC :: dbcsr_clear, dbcsr_add_block_node, dbcsr_conform_scalar
PUBLIC :: dbcsr_zero
! The interfaces for the generic routines found in the generated
! generic files.
INTERFACE dbcsr_conform_scalar
MODULE PROCEDURE make_conformant_scalar_d, make_conformant_scalar_s
MODULE PROCEDURE make_conformant_scalar_c, make_conformant_scalar_z
END INTERFACE
INTERFACE dbcsr_trace
MODULE PROCEDURE dbcsr_trace_s, dbcsr_trace_sd, &
dbcsr_trace_c, dbcsr_trace_z
END INTERFACE
INTERFACE dbcsr_dot
MODULE PROCEDURE dbcsr_dot_s, dbcsr_dot_sd, &
dbcsr_dot_c, dbcsr_dot_z
END INTERFACE
INTERFACE dbcsr_scale
MODULE PROCEDURE dbcsr_scale_anytype
MODULE PROCEDURE dbcsr_scale_s, dbcsr_scale_d, dbcsr_scale_c, dbcsr_scale_z
END INTERFACE
INTERFACE dbcsr_scale_by_vector
MODULE PROCEDURE dbcsr_scale_by_vector_anytype
MODULE PROCEDURE dbcsr_scale_by_vector_s, dbcsr_scale_by_vector_d
MODULE PROCEDURE dbcsr_scale_by_vector_c, dbcsr_scale_by_vector_z
END INTERFACE
INTERFACE dbcsr_set
MODULE PROCEDURE dbcsr_set_s, dbcsr_set_d, dbcsr_set_c, dbcsr_set_z
END INTERFACE
INTERFACE dbcsr_add
MODULE PROCEDURE dbcsr_add_anytype
MODULE PROCEDURE dbcsr_add_s, dbcsr_add_d, dbcsr_add_c, dbcsr_add_z
END INTERFACE
INTERFACE dbcsr_add_on_diag
MODULE PROCEDURE dbcsr_add_on_diag_s, dbcsr_add_on_diag_ds
MODULE PROCEDURE dbcsr_add_on_diag_c, dbcsr_add_on_diag_z
END INTERFACE
INTERFACE dbcsr_filter
MODULE PROCEDURE dbcsr_filter_anytype
MODULE PROCEDURE dbcsr_filter_s, dbcsr_filter_d, &
dbcsr_filter_c, dbcsr_filter_z
END INTERFACE
INTERFACE dbcsr_get_diag
MODULE PROCEDURE dbcsr_get_diag_s, dbcsr_get_diag_d, dbcsr_get_diag_c, dbcsr_get_diag_z
END INTERFACE
INTERFACE dbcsr_set_diag
MODULE PROCEDURE dbcsr_set_diag_s, dbcsr_set_diag_d, dbcsr_set_diag_c, dbcsr_set_diag_z
END INTERFACE
LOGICAL, PARAMETER :: debug_mod = .FALSE.
LOGICAL, PARAMETER :: careful_mod = .FALSE.
INTEGER, PARAMETER, PRIVATE :: rpslot_owner = 1
INTEGER, PARAMETER, PRIVATE :: rpslot_addblks = 2
INTEGER, PARAMETER, PRIVATE :: rpslot_addoffset = 3
INTEGER, PARAMETER, PRIVATE :: rpslot_oldblks = 4
INTEGER, PARAMETER, PRIVATE :: rpslot_oldoffset = 5
INTEGER, PARAMETER, PRIVATE :: rpslot_totaloffset = 6
INTEGER, PARAMETER, PRIVATE :: rpnslots = 6
CONTAINS
#:include '../data/dbcsr.fypp'
#:for n, nametype1, base1, prec1, kind1, type1, dkind1 in inst_params_float
FUNCTION make_conformant_scalar_${nametype1}$ (scalar, matrix) RESULT(encapsulated)
!! Encapsulates a given scalar value and makes it conform with the
!! type of the matrix.
${type1}$, INTENT(IN) :: scalar
TYPE(dbcsr_type), INTENT(IN) :: matrix
TYPE(dbcsr_scalar_type) :: encapsulated
INTEGER :: data_type, scalar_data_type
encapsulated = dbcsr_scalar(scalar)
CALL dbcsr_scalar_fill_all(encapsulated)
data_type = dbcsr_get_data_type(matrix)
scalar_data_type = dbcsr_scalar_get_type(encapsulated)
IF (scalar_data_type .EQ. dbcsr_type_complex_4 .OR. &
scalar_data_type .EQ. dbcsr_type_complex_8) THEN
IF (data_type .NE. dbcsr_type_complex_4 .AND. data_type .NE. dbcsr_type_complex_8) &
DBCSR_ABORT("Can not conform a complex to a real number")
END IF
CALL dbcsr_scalar_set_type(encapsulated, data_type)
END FUNCTION make_conformant_scalar_${nametype1}$
#:endfor
SUBROUTINE dbcsr_add_block_node(matrix, block_row, block_col, block)
!! Emulation of sparse_matrix_types/add_block_node mapped
!! to add_real_matrix_block.... should not be used any longer
!! It adds a block to the dbcsr matrix and returns a rank-2 pointer to the
!! block. Currently it only and always uses the mutable data.
TYPE(dbcsr_type), INTENT(INOUT) :: matrix
!! DBCSR matrix
INTEGER, INTENT(IN) :: block_row, block_col
!! the row
!! the column
REAL(KIND=dp), DIMENSION(:, :), POINTER :: block
!! the block to put
INTEGER :: c, ithread, mynode, p, r
LOGICAL :: dbg, existed, is_there, tr
TYPE(dbcsr_distribution_obj) :: dist
! ---------------------------------------------------------------------------
dbg = .FALSE.
ithread = 0
!$ ithread = omp_get_thread_num()
IF (.NOT. ASSOCIATED(matrix%wms)) THEN
CALL dbcsr_work_create(matrix, work_mutable=.TRUE.)
matrix%valid = .FALSE.
END IF
!$ IF (SIZE(matrix%wms) .LT. omp_get_num_threads()) &
!$ DBCSR_ABORT("Too few threads.")
IF (.NOT. dbcsr_wm_use_mutable(matrix%wms(ithread + 1))) &
DBCSR_ABORT("Data loss due to no conversion of appendable to mutable data")
is_there = ASSOCIATED(block)
!r = row ; c = col ; tr = .FALSE.
!CALL dbcsr_get_stored_coordinates (matrix, r, c, tr)
!CALL dbcsr_reserve_block2d (matrix, row, col, block)
!write(*,*) 'add_block_node: block_row',block_row,' block_col',block_col
CALL dbcsr_reserve_block2d(matrix, block_row, block_col, block, &
existed=existed)
!
IF (dbg) THEN
r = block_row; c = block_col; tr = .FALSE.
CALL dbcsr_get_stored_coordinates(matrix, r, c, p)
CALL dbcsr_get_info(matrix, distribution=dist)
CALL dbcsr_distribution_get(dist, mynode=mynode)
IF (p .NE. mynode) &
DBCSR_WARN("Adding non-local element")
END IF
IF (existed) DBCSR_WARN("You should not add existing blocks according to old API.")
IF (.NOT. is_there) block(:, :) = 0.0_dp
END SUBROUTINE dbcsr_add_block_node
SUBROUTINE dbcsr_conjg(matrix)
!! Conjugate a DBCSR matrix
TYPE(dbcsr_type), INTENT(INOUT) :: matrix
!! DBCSR matrix
CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_conjg'
INTEGER :: blk, col, data_type, handle, row
LOGICAL :: tr
TYPE(dbcsr_data_obj) :: data_any
TYPE(dbcsr_iterator) :: iter
! ---------------------------------------------------------------------------
!
CALL timeset(routineN, handle)
data_type = dbcsr_get_data_type(matrix)
CALL dbcsr_data_init(data_any)
CALL dbcsr_data_new(data_any, data_type)
CALL dbcsr_iterator_start(iter, matrix)
DO WHILE (dbcsr_iterator_blocks_left(iter))
CALL dbcsr_iterator_next_block(iter, row, col, data_any, tr, blk)
SELECT CASE (data_type)
CASE (dbcsr_type_complex_4)
data_any%d%c_sp = CONJG(data_any%d%c_sp)
CASE (dbcsr_type_complex_8)
data_any%d%c_dp = CONJG(data_any%d%c_dp)
CASE DEFAULT
! needed for g95
END SELECT
END DO
CALL dbcsr_iterator_stop(iter)
CALL dbcsr_data_clear_pointer(data_any)
CALL dbcsr_data_release(data_any)
CALL timestop(handle)
END SUBROUTINE dbcsr_conjg
SUBROUTINE dbcsr_zero(matrix_a)
!! fill a dbcsr matrix with zeros
TYPE(dbcsr_type), INTENT(INOUT) :: matrix_a
CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_zero'
INTEGER :: handle
CALL timeset(routineN, handle)
SELECT CASE (dbcsr_get_data_type(matrix_a))
#if defined(__DBCSR_DISABLE_WORKSHARE)
CASE (dbcsr_type_complex_4)
matrix_a%data_area%d%c_sp = (0.0, 0.0)
CASE (dbcsr_type_complex_8)
matrix_a%data_area%d%c_dp = (0.0_dp, 0.0_dp)
CASE (dbcsr_type_real_4)
matrix_a%data_area%d%r_sp = 0.0
CASE (dbcsr_type_real_8)
matrix_a%data_area%d%r_dp = 0.0_dp
#else
CASE (dbcsr_type_complex_4)
!$OMP PARALLEL WORKSHARE DEFAULT(NONE), SHARED(matrix_a)
matrix_a%data_area%d%c_sp = (0.0, 0.0)
!$OMP END PARALLEL WORKSHARE
CASE (dbcsr_type_complex_8)
!$OMP PARALLEL WORKSHARE DEFAULT(NONE), SHARED(matrix_a)
matrix_a%data_area%d%c_dp = (0.0_dp, 0.0_dp)
!$OMP END PARALLEL WORKSHARE
CASE (dbcsr_type_real_4)
!$OMP PARALLEL WORKSHARE DEFAULT(NONE), SHARED(matrix_a)
matrix_a%data_area%d%r_sp = 0.0
!$OMP END PARALLEL WORKSHARE
CASE (dbcsr_type_real_8)
!$OMP PARALLEL WORKSHARE DEFAULT(NONE), SHARED(matrix_a)
matrix_a%data_area%d%r_dp = 0.0_dp
!$OMP END PARALLEL WORKSHARE
#endif
END SELECT
CALL timestop(handle)
END SUBROUTINE dbcsr_zero
SUBROUTINE dbcsr_scale_anytype(matrix_a, alpha_scalar, limits)
!! Scales a DBCSR matrix by alpha
!!
!! Limits
!! A 4-tuple describing (first_row, last_row, first_column, last_column). Set
!! to 0 to avoid limiting.
TYPE(dbcsr_type), INTENT(INOUT) :: matrix_a
!! DBCSR matrix
TYPE(dbcsr_scalar_type), INTENT(IN) :: alpha_scalar
!! a scalar
INTEGER, DIMENSION(4), INTENT(IN), OPTIONAL :: limits
!! Scale only a subbox
CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_scale_anytype'
INTEGER, PARAMETER :: first_col_i = 3, first_row_i = 1, &
last_col_i = 4, last_row_i = 2
INTEGER :: a_col, a_col_size, a_row, a_row_size, col_offset, handle, row_offset, &
scale_col_offset, scale_col_size, scale_row_offset, scale_row_size
INTEGER, DIMENSION(4) :: my_limits
LOGICAL :: do_scale, has_limits, tr
TYPE(dbcsr_data_obj) :: data_any
TYPE(dbcsr_iterator) :: iter
TYPE(dbcsr_scalar_type) :: one
! ---------------------------------------------------------------------------
CALL timeset(routineN, handle)
! Limits are only honored if the argument is present and any are
! non-zero.
IF (PRESENT(limits)) THEN
has_limits = ANY(limits(:) .NE. 0)
ELSE
has_limits = .FALSE.
END IF
my_limits(first_row_i) = 1
my_limits(last_row_i) = dbcsr_nfullrows_total(matrix_a)
my_limits(first_col_i) = 1
my_limits(last_col_i) = dbcsr_nfullcols_total(matrix_a)
IF (has_limits) THEN
IF (limits(last_col_i) .NE. 0) THEN
IF (debug_mod .AND. (limits(last_col_i) < 0 .OR. limits(last_col_i) > dbcsr_nfullcols_total(matrix_a))) &
DBCSR_ABORT("Specified last column is out of bounds.")
my_limits(last_col_i) = limits(last_col_i)
END IF
IF (limits(first_col_i) .NE. 0) THEN
IF (debug_mod .AND. (limits(first_col_i) < 0 .OR. limits(first_col_i) > dbcsr_nfullcols_total(matrix_a))) &
DBCSR_ABORT("Specified first column is out of bounds.")
my_limits(first_col_i) = limits(first_col_i)
END IF
IF (limits(last_row_i) .NE. 0) THEN
IF (debug_mod .AND. (limits(last_row_i) < 0 .OR. limits(last_row_i) > dbcsr_nfullrows_total(matrix_a))) &
DBCSR_ABORT("Specified last row is out of bounds.")
my_limits(last_row_i) = limits(last_row_i)
END IF
IF (limits(first_row_i) .NE. 0) THEN
IF (debug_mod .AND. (limits(first_row_i) < 0 .OR. limits(first_row_i) > dbcsr_nfullrows_total(matrix_a))) &
DBCSR_ABORT("Specified first row is out of bounds.")
my_limits(first_row_i) = limits(first_row_i)
END IF
END IF
!
! quick return if possible
one = dbcsr_scalar_one(dbcsr_scalar_get_type(alpha_scalar))
do_scale = .NOT. dbcsr_scalar_are_equal(alpha_scalar, one)
!
! let's go
IF (do_scale) THEN
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (iter, data_any) &
!$OMP PRIVATE (a_row, a_col, tr, a_row_size, a_col_size, &
!$OMP row_offset, col_offset) &
!$OMP PRIVATE (scale_row_size, scale_col_size,&
!$OMP scale_row_offset, scale_col_offset) &
!$OMP SHARED (matrix_a, my_limits,alpha_scalar)
CALL dbcsr_data_init(data_any)
CALL dbcsr_data_new(data_any, dbcsr_type_1d_to_2d(dbcsr_get_data_type(matrix_a)))
CALL dbcsr_iterator_start(iter, matrix_a, read_only=.FALSE., &
contiguous_pointers=.FALSE., dynamic=.TRUE., &
dynamic_byrows=.TRUE., shared=.TRUE.)
iterations: DO WHILE (dbcsr_iterator_blocks_left(iter))
CALL dbcsr_iterator_next_block(iter, a_row, a_col, data_any, tr, &
row_size=a_row_size, col_size=a_col_size, &
row_offset=row_offset, col_offset=col_offset)
IF (a_row_size .GT. 0 .AND. a_col_size .GT. 0) THEN
CALL frame_block_limit(a_row_size, row_offset, &
my_limits(first_row_i), my_limits(last_row_i), &
scale_row_size, scale_row_offset)
CALL frame_block_limit(a_col_size, col_offset, &
my_limits(first_col_i), my_limits(last_col_i), &
scale_col_size, scale_col_offset)
IF (tr) THEN
CALL swap(scale_row_size, scale_col_size)
CALL swap(scale_row_offset, scale_col_offset)
END IF
CALL dbcsr_block_scale(data_any, scale=alpha_scalar, &
row_size=scale_row_size, col_size=scale_col_size, &
lb=scale_row_offset, lb2=scale_col_offset)
END IF
END DO iterations
CALL dbcsr_iterator_stop(iter)
CALL dbcsr_data_clear_pointer(data_any)
CALL dbcsr_data_release(data_any)
!$OMP END PARALLEL
END IF
CALL timestop(handle)
END SUBROUTINE dbcsr_scale_anytype
ELEMENTAL SUBROUTINE frame_block_limit(block_size, block_offset, &
first_limit, last_limit, &
frame_size, frame_offset)
!! Determines the effect of limits on a block
INTEGER, INTENT(IN) :: block_size, block_offset, first_limit, &
last_limit
!! size of block
!! global offset of block
!! lower limit
!! upper limit
INTEGER, INTENT(OUT) :: frame_size, frame_offset
!! size of block region within the limits
!! starting position of the block region that is within the limits
INTEGER :: f, l
f = MAX(block_offset, first_limit)
l = MIN(block_offset + block_size - 1, last_limit)
frame_size = MAX(l - f + 1, 0)
frame_offset = MIN(f - block_offset + 1, block_size)
END SUBROUTINE frame_block_limit
SUBROUTINE dbcsr_scale_by_vector_anytype(matrix_a, alpha, side)
!! Scales a DBCSR matrix by alpha
TYPE(dbcsr_type), INTENT(INOUT) :: matrix_a
!! DBCSR matrix
TYPE(dbcsr_data_obj), INTENT(IN), OPTIONAL :: alpha
!! the scaling vector
CHARACTER(LEN=*), INTENT(IN) :: side
!! apply the scaling from the side
CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_scale_by_vector_anytype'
INTEGER :: a_blk, a_col, a_col_size, a_nze, a_row, &
a_row_size, col_offset, data_type, &
handle, i, icol, irow, row_offset
LOGICAL :: right, tr
TYPE(dbcsr_data_obj) :: data_any
TYPE(dbcsr_iterator) :: iter
! ---------------------------------------------------------------------------
CALL timeset(routineN, handle)
! check that alpha and matrix have the same data type
IF (dbcsr_get_data_type(matrix_a) .NE. alpha%d%data_type) &
DBCSR_ABORT("wrong data type matrix_a")
IF (ASSOCIATED(alpha%d%r2_sp) .OR. ASSOCIATED(alpha%d%r2_dp) &
.OR. ASSOCIATED(alpha%d%c2_sp) .OR. ASSOCIATED(alpha%d%c2_dp)) &
DBCSR_ABORT("alpha is not a vector")
!
! set vars
right = .TRUE.
SELECT CASE (side)
CASE ('right'); right = .TRUE.
CASE ('left'); right = .FALSE.
CASE DEFAULT
DBCSR_ABORT("wrong side="//side)
END SELECT
! check that alpha and matrix have matching sizes
IF (right .AND. dbcsr_nfullcols_total(matrix_a) /= dbcsr_data_get_size(alpha)) THEN
DBCSR_ABORT("vector size does not match matrix row size for RHS scaling")
ELSE IF ((.NOT. right) .AND. dbcsr_nfullrows_total(matrix_a) /= dbcsr_data_get_size(alpha)) THEN
DBCSR_ABORT("vector size does not match matrix col size for LHS scaling")
END IF
!
! let's go
data_type = dbcsr_get_data_type(matrix_a)
CALL dbcsr_data_init(data_any)
CALL dbcsr_data_new(data_any, dbcsr_get_data_type(matrix_a))
CALL dbcsr_iterator_start(iter, matrix_a)
DO WHILE (dbcsr_iterator_blocks_left(iter))
CALL dbcsr_iterator_next_block(iter, a_row, a_col, data_any, tr, &
block_number=a_blk, &
row_size=a_row_size, col_size=a_col_size, &
row_offset=row_offset, col_offset=col_offset)
a_nze = a_row_size*a_col_size
IF (a_nze .EQ. 0) CYCLE ! Skip empty blocks
!
! let's scale
IF (right) THEN
SELECT CASE (data_type)
CASE (dbcsr_type_real_4)
DO i = 1, a_col_size
DO icol = (i - 1)*a_row_size + 1, (i - 1)*a_row_size + a_row_size
data_any%d%r_sp(icol) = data_any%d%r_sp(icol)*alpha%d%r_sp(col_offset + i - 1)
END DO
END DO
CASE (dbcsr_type_real_8)
DO i = 1, a_col_size
DO icol = (i - 1)*a_row_size + 1, (i - 1)*a_row_size + a_row_size
data_any%d%r_dp(icol) = data_any%d%r_dp(icol)*alpha%d%r_dp(col_offset + i - 1)
END DO
END DO
CASE (dbcsr_type_complex_4)
DO i = 1, a_col_size
DO icol = (i - 1)*a_row_size + 1, (i - 1)*a_row_size + a_row_size
data_any%d%c_sp(icol) = data_any%d%c_sp(icol)*alpha%d%c_sp(col_offset + i - 1)
END DO
END DO
CASE (dbcsr_type_complex_8)
DO i = 1, a_col_size
DO icol = (i - 1)*a_row_size + 1, (i - 1)*a_row_size + a_row_size
data_any%d%c_dp(icol) = data_any%d%c_dp(icol)*alpha%d%c_dp(col_offset + i - 1)
END DO
END DO
END SELECT
ELSE
SELECT CASE (data_type)
CASE (dbcsr_type_real_4)
DO i = 1, a_row_size
DO irow = i, i + a_col_size*a_row_size - 1, a_row_size
data_any%d%r_sp(irow) = data_any%d%r_sp(irow)*alpha%d%r_sp(row_offset + i - 1)
END DO
END DO
CASE (dbcsr_type_real_8)
DO i = 1, a_row_size
DO irow = i, i + a_col_size*a_row_size - 1, a_row_size
data_any%d%r_dp(irow) = data_any%d%r_dp(irow)*alpha%d%r_dp(row_offset + i - 1)
END DO
END DO
CASE (dbcsr_type_complex_4)
DO i = 1, a_row_size
DO irow = i, i + a_col_size*a_row_size - 1, a_row_size
data_any%d%c_sp(irow) = data_any%d%c_sp(irow)*alpha%d%c_sp(row_offset + i - 1)
END DO
END DO
CASE (dbcsr_type_complex_8)
DO i = 1, a_row_size
DO irow = i, i + a_col_size*a_row_size - 1, a_row_size
data_any%d%c_dp(irow) = data_any%d%c_dp(irow)*alpha%d%c_dp(row_offset + i - 1)
END DO
END DO
END SELECT
END IF
END DO
CALL dbcsr_iterator_stop(iter)
CALL dbcsr_data_clear_pointer(data_any)
CALL dbcsr_data_release(data_any)
CALL timestop(handle)
END SUBROUTINE dbcsr_scale_by_vector_anytype
SUBROUTINE dbcsr_add_anytype(matrix_a, matrix_b, alpha_scalar, beta_scalar, flop)
!! add and scale matrices
!! A = alpha*A + beta*B or
TYPE(dbcsr_type), INTENT(INOUT) :: matrix_a
!! DBCSR matrix
TYPE(dbcsr_type), INTENT(IN) :: matrix_b
!! DBCSR matrix
TYPE(dbcsr_scalar_type), INTENT(IN), OPTIONAL :: alpha_scalar, beta_scalar
INTEGER(KIND=int_8), INTENT(INOUT), OPTIONAL :: flop
CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_add_anytype'
INTEGER :: data_type_a, data_type_b, &
handle, size_work, iw
INTEGER(KIND=int_8) :: my_flop, local_matrix_size
LOGICAL :: do_scale
TYPE(dbcsr_iterator) :: iter
TYPE(dbcsr_scalar_type) :: my_beta_scalar
! ---------------------------------------------------------------------------
CALL timeset(routineN, handle)
IF (.NOT. dbcsr_valid_index(matrix_a)) &
DBCSR_ABORT("Invalid matrix")
IF ((dbcsr_get_matrix_type(matrix_a) .EQ. dbcsr_type_symmetric .OR. &
dbcsr_get_matrix_type(matrix_a) .EQ. dbcsr_type_antisymmetric) .NEQV. &
(dbcsr_get_matrix_type(matrix_b) .EQ. dbcsr_type_symmetric .OR. &
dbcsr_get_matrix_type(matrix_b) .EQ. dbcsr_type_antisymmetric)) THEN
DBCSR_ABORT("Summing general with symmetric matrix NYI")
END IF
data_type_a = dbcsr_get_data_type(matrix_a)
data_type_b = dbcsr_get_data_type(matrix_b)
!
my_beta_scalar = dbcsr_scalar_one(data_type_b)
IF (PRESENT(beta_scalar)) my_beta_scalar = beta_scalar
!
! let's go
IF ((dbcsr_nblkrows_total(matrix_a) .NE. dbcsr_nblkrows_total(matrix_b)) .OR. &
(dbcsr_nblkcols_total(matrix_a) .NE. dbcsr_nblkcols_total(matrix_b)) .OR. &
(data_type_a .NE. data_type_b)) &
DBCSR_ABORT("matrices not consistent")
IF (data_type_a .NE. my_beta_scalar%data_type) &
DBCSR_ABORT("beta type parameter not consistent with matrices type")
do_scale = .NOT. dbcsr_scalar_are_equal(my_beta_scalar, dbcsr_scalar_one(data_type_b))
IF (PRESENT(alpha_scalar)) THEN
CALL dbcsr_scale(matrix_a, alpha_scalar=alpha_scalar)
END IF
IF ((.NOT. dbcsr_scalar_are_equal(my_beta_scalar, &
dbcsr_scalar_zero(data_type_b))) .AND. &
dbcsr_get_num_blocks(matrix_b) .GT. 0) THEN
! Pre-size work arrays of matrix_a to avoid continuous reallocation.
! Overestimate for symmetric matrix and multiple threads!
local_matrix_size = INT(dbcsr_nfullrows_local(matrix_a), KIND=int_8)* &
dbcsr_nfullcols_local(matrix_a)
size_work = MAX(0, INT(MIN(local_matrix_size - INT(dbcsr_get_nze(matrix_a), KIND=int_8), &
INT(dbcsr_get_nze(matrix_b), KIND=int_8)), KIND=int_4))
my_flop = 0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (iter, iw) &
!$OMP SHARED (matrix_a, matrix_b, data_type_b, size_work) &
!$OMP SHARED (do_scale, my_beta_scalar) &
!$OMP REDUCTION (+ : my_flop)
CALL dbcsr_work_create(matrix_a, &
nblks_guess=matrix_b%nblks, &
sizedata_guess=size_work, &
work_mutable=.FALSE.)
!$OMP BARRIER
iw = 1
!$ iw = omp_get_thread_num() + 1
CALL dbcsr_iterator_start(iter, matrix_b, &
shared=.TRUE., read_only=.TRUE., contiguous_pointers=.FALSE., &
dynamic=.TRUE., dynamic_byrows=.TRUE.)
SELECT CASE (data_type_b)
CASE (dbcsr_type_real_4)
CALL dbcsr_add_anytype_s(matrix_a, matrix_b, iter, iw, do_scale, my_beta_scalar, my_flop)
CASE (dbcsr_type_real_8)
CALL dbcsr_add_anytype_d(matrix_a, matrix_b, iter, iw, do_scale, my_beta_scalar, my_flop)
CASE (dbcsr_type_complex_4)
CALL dbcsr_add_anytype_c(matrix_a, matrix_b, iter, iw, do_scale, my_beta_scalar, my_flop)
CASE (dbcsr_type_complex_8)
CALL dbcsr_add_anytype_z(matrix_a, matrix_b, iter, iw, do_scale, my_beta_scalar, my_flop)
CASE default
DBCSR_ABORT("Invalid data type")
END SELECT
CALL dbcsr_iterator_stop(iter)
CALL dbcsr_finalize(matrix_a)
!$OMP END PARALLEL
IF (PRESENT(flop)) flop = flop + my_flop
END IF
CALL timestop(handle)
END SUBROUTINE dbcsr_add_anytype
SUBROUTINE dbcsr_add_d(matrix_a, matrix_b, alpha_scalar, beta_scalar)
!! Interface for dbcsr_add
TYPE(dbcsr_type), INTENT(INOUT) :: matrix_a
TYPE(dbcsr_type), INTENT(IN) :: matrix_b
REAL(real_8), INTENT(IN) :: alpha_scalar, beta_scalar
CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_add_d'
INTEGER :: handle
CALL timeset(routineN, handle)
IF (dbcsr_get_data_type(matrix_a) .EQ. dbcsr_type_real_8 .AND. &
dbcsr_get_data_type(matrix_b) .EQ. dbcsr_type_real_8) THEN
CALL dbcsr_add_anytype(matrix_a, matrix_b, &
alpha_scalar=dbcsr_scalar(alpha_scalar), &
beta_scalar=dbcsr_scalar(beta_scalar))
ELSEIF (dbcsr_get_data_type(matrix_a) .EQ. dbcsr_type_real_4 .AND. &
dbcsr_get_data_type(matrix_b) .EQ. dbcsr_type_real_4) THEN
CALL dbcsr_add_anytype(matrix_a, matrix_b, &
alpha_scalar=dbcsr_scalar(REAL(alpha_scalar, real_4)), &
beta_scalar=dbcsr_scalar(REAL(beta_scalar, real_4)))
ELSEIF (dbcsr_get_data_type(matrix_a) .EQ. dbcsr_type_complex_4 .AND. &
dbcsr_get_data_type(matrix_b) .EQ. dbcsr_type_complex_4) THEN
CALL dbcsr_add_anytype(matrix_a, matrix_b, &
alpha_scalar=dbcsr_scalar(CMPLX(alpha_scalar, 0, real_4)), &
beta_scalar=dbcsr_scalar(CMPLX(beta_scalar, 0, real_4)))
ELSEIF (dbcsr_get_data_type(matrix_a) .EQ. dbcsr_type_complex_8 .AND. &
dbcsr_get_data_type(matrix_b) .EQ. dbcsr_type_complex_8) THEN
CALL dbcsr_add_anytype(matrix_a, matrix_b, &
alpha_scalar=dbcsr_scalar(CMPLX(alpha_scalar, 0, real_8)), &
beta_scalar=dbcsr_scalar(CMPLX(beta_scalar, 0, real_8)))
ELSE
DBCSR_ABORT("Invalid combination of data type, NYI")
END IF
CALL timestop(handle)
END SUBROUTINE dbcsr_add_d
SUBROUTINE dbcsr_add_s(matrix_a, matrix_b, alpha_scalar, beta_scalar)
TYPE(dbcsr_type), INTENT(INOUT) :: matrix_a
TYPE(dbcsr_type), INTENT(IN) :: matrix_b
REAL(real_4), INTENT(IN) :: alpha_scalar, beta_scalar
CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_add_s'
INTEGER :: handle
CALL timeset(routineN, handle)
IF (dbcsr_get_data_type(matrix_a) .EQ. dbcsr_type_real_4 .AND. &
dbcsr_get_data_type(matrix_b) .EQ. dbcsr_type_real_4) THEN
CALL dbcsr_add_anytype(matrix_a, matrix_b, &
alpha_scalar=dbcsr_scalar(alpha_scalar), &
beta_scalar=dbcsr_scalar(beta_scalar))
ELSE
DBCSR_ABORT("Invalid combination of data type, NYI")
END IF
CALL timestop(handle)
END SUBROUTINE dbcsr_add_s
SUBROUTINE dbcsr_add_z(matrix_a, matrix_b, alpha_scalar, beta_scalar)
TYPE(dbcsr_type), INTENT(INOUT) :: matrix_a
TYPE(dbcsr_type), INTENT(IN) :: matrix_b
COMPLEX(real_8), INTENT(IN) :: alpha_scalar, beta_scalar
CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_add_z'
INTEGER :: handle
CALL timeset(routineN, handle)
IF (dbcsr_get_data_type(matrix_a) .EQ. dbcsr_type_complex_8 .AND. &
dbcsr_get_data_type(matrix_b) .EQ. dbcsr_type_complex_8) THEN
CALL dbcsr_add_anytype(matrix_a, matrix_b, &
alpha_scalar=dbcsr_scalar(alpha_scalar), &
beta_scalar=dbcsr_scalar(beta_scalar))
ELSEIF (dbcsr_get_data_type(matrix_a) .EQ. dbcsr_type_complex_4 .AND. &
dbcsr_get_data_type(matrix_b) .EQ. dbcsr_type_complex_4) THEN
CALL dbcsr_add_anytype(matrix_a, matrix_b, &
alpha_scalar=dbcsr_scalar(CMPLX(alpha_scalar, KIND=real_4)), &
beta_scalar=dbcsr_scalar(CMPLX(beta_scalar, KIND=real_4)))
ELSE
DBCSR_ABORT("Invalid combination of data type, NYI")
END IF
CALL timestop(handle)
END SUBROUTINE dbcsr_add_z
SUBROUTINE dbcsr_add_c(matrix_a, matrix_b, alpha_scalar, beta_scalar)
TYPE(dbcsr_type), INTENT(INOUT) :: matrix_a
TYPE(dbcsr_type), INTENT(IN) :: matrix_b
COMPLEX(real_4), INTENT(IN) :: alpha_scalar, beta_scalar
CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_add_c'
INTEGER :: handle
CALL timeset(routineN, handle)
IF (dbcsr_get_data_type(matrix_a) .EQ. dbcsr_type_complex_4 .AND. &
dbcsr_get_data_type(matrix_b) .EQ. dbcsr_type_complex_4) THEN
CALL dbcsr_add_anytype(matrix_a, matrix_b, &
alpha_scalar=dbcsr_scalar(alpha_scalar), &
beta_scalar=dbcsr_scalar(beta_scalar))
ELSE
DBCSR_ABORT("Invalid combination of data type, NYI")
END IF
CALL timestop(handle)
END SUBROUTINE dbcsr_add_c
SUBROUTINE dbcsr_add_on_diag_ds(matrix, alpha)
TYPE(dbcsr_type), INTENT(INOUT) :: matrix
REAL(kind=real_8), INTENT(IN) :: alpha
IF (dbcsr_get_data_type(matrix) == dbcsr_type_real_4) THEN
CALL dbcsr_add_on_diag_s(matrix, REAL(alpha, kind=real_4))
ELSE
CALL dbcsr_add_on_diag_d(matrix, alpha)
END IF
END SUBROUTINE dbcsr_add_on_diag_ds
SUBROUTINE dbcsr_function_of_elements(matrix_a, func, a0, a1, a2)
!! Computes various functions (defined by func) of matrix elements
!! @note sign(A,B) returns the value of A with the sign of B
!! dbcsr_func_inverse: 1/(a1*x+a0)
!! fails if the inversion produces infinite numbers
!! dbcsr_func_inverse_special: 1/(x+sign(a0,x))
!! safe inverse: if a0>0 then the denominator is never zero
!! dbcsr_func_tanh: tanh(a1*x+a0)
!! dbcsr_func_dtanh: d(tanh(a1*x+a0)) / dx
!! dbcsr_func_ddtanh: d2(tanh(a1*x+a0)) / dx2
!! dbcsr_func_artanh: artanh(a1*x+a0)=ln[(1+(a1*x+a0))/(1-(a1*x+a0))]/2
!! fails if |a1*x+a0| >= 1
!! dbcsr_func_sread_from_zero: if |x|<|a0| then x=sign(a0,x)
!! dbcsr_func_truncate: if |x|>|a0| then x=sign(a0,x)
!! dbcsr_func_sin: sin(a1*x+a0)
!! dbcsr_func_cos: cos(a1*x+a0)
!! dbcsr_func_dsin: d(sin(a1*x+a0)) / dx = a1*cos(a1*x+a0)
!! dbcsr_func_ddsin: d2(sin(a1*x+a0)) / dx2 = -a1*a1*sin(a1*x+a0)
!! dbcsr_func_asin: asin(a1*x+a0)
!! fails if |a1*x+a0| > 1
TYPE(dbcsr_type), INTENT(INOUT) :: matrix_a
!! DBCSR matrix
INTEGER, INTENT(IN) :: func
REAL(kind=dp), INTENT(IN), OPTIONAL :: a0, a1, a2
CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_function_of_elements'
INTEGER :: blk, col, col_size, data_type, handle, &
ielem, nze, row, row_size
LOGICAL :: tr_a
REAL(kind=dp) :: p0, p1, p2
TYPE(dbcsr_data_obj) :: a_data
TYPE(dbcsr_iterator) :: iter
! ---------------------------------------------------------------------------
CALL timeset(routineN, handle)
IF (PRESENT(a0)) THEN
p0 = a0
ELSE
p0 = 0.0_dp
END IF
IF (PRESENT(a1)) THEN
p1 = a1
ELSE
p1 = 1.0_dp
END IF
IF (PRESENT(a2)) THEN
p2 = a2
ELSE
p2 = 0.0_dp
END IF
data_type = dbcsr_get_data_type(matrix_a)
CALL dbcsr_data_init(a_data)
CALL dbcsr_data_new(a_data, data_type)
CALL dbcsr_iterator_start(iter, matrix_a)
DO WHILE (dbcsr_iterator_blocks_left(iter))
CALL dbcsr_iterator_next_block(iter, row, col, a_data, tr_a, blk, &
row_size=row_size, col_size=col_size)
nze = row_size*col_size
SELECT CASE (data_type)
!CASE (dbcsr_type_real_4)
! a_data%d%r_sp(1:nze) = 1.0_real_4/a_data%d%r_sp(1:nze)
! IF(MAXVAL(ABS(a_data%d%r_sp)).GE.HUGE(0.0_real_4))&
! DBCSR_ABORT("Division by zero")
CASE (dbcsr_type_real_8)
SELECT CASE (func)
CASE (dbcsr_func_spread_from_zero)
! if |x|<|a0| then x=|a0|*sign(x)
DO ielem = 1, nze
IF (ABS(a_data%d%r_dp(ielem)) .LT. ABS(p0)) THEN
a_data%d%r_dp(ielem) = SIGN(p0, a_data%d%r_dp(ielem))
END IF
END DO
CASE (dbcsr_func_truncate)
! if |x|>|a0| then x=|a0|*sign(x)
DO ielem = 1, nze
IF (ABS(a_data%d%r_dp(ielem)) .GT. ABS(p0)) THEN
a_data%d%r_dp(ielem) = SIGN(p0, a_data%d%r_dp(ielem))
END IF
END DO
CASE (dbcsr_func_inverse_special)
!IF (MINVAL(ABS(a_data%d%r_dp)).le.ABS(p2)) THEN
! ! there is at least one near-zero element,
! ! invert element-by-element
! DO ielem=1,nze
! IF (a_data%d%r_dp(ielem).le.ABS(p2)) THEN
! a_data%d%r_dp(ielem) = 0.0_real_8
! ELSE
! a_data%d%r_dp(ielem) = &
! 1.0_real_8/(p1*a_data%d%r_dp(ielem)+p0)
! ENDIF
! ENDDO
!ELSE
! a_data%d%r_dp(1:nze) = 1.0_real_8/(p1*a_data%d%r_dp(1:nze)+p0)
!ENDIF
a_data%d%r_dp(1:nze) = 1.0_real_8/(a_data%d%r_dp(1:nze) + SIGN(p0, a_data%d%r_dp(1:nze)))
CASE (dbcsr_func_inverse)
a_data%d%r_dp(1:nze) = 1.0_real_8/(p1*a_data%d%r_dp(1:nze) + p0)
IF (MAXVAL(ABS(a_data%d%r_dp)) .GE. HUGE(0.0_real_8)) &
DBCSR_ABORT("Division by zero")
CASE (dbcsr_func_tanh)
a_data%d%r_dp(1:nze) = TANH(p1*a_data%d%r_dp(1:nze) + p0)
CASE (dbcsr_func_dtanh)
a_data%d%r_dp(1:nze) = TANH(p1*a_data%d%r_dp(1:nze) + p0)
a_data%d%r_dp(1:nze) = a_data%d%r_dp(1:nze)**2
a_data%d%r_dp(1:nze) = p1*(1.0_real_8 - a_data%d%r_dp(1:nze))
CASE (dbcsr_func_ddtanh)
a_data%d%r_dp(1:nze) = TANH(p1*a_data%d%r_dp(1:nze) + p0)
a_data%d%r_dp(1:nze) = a_data%d%r_dp(1:nze)**3 - a_data%d%r_dp(1:nze)
a_data%d%r_dp(1:nze) = 2.0_real_8*(p1**2)*a_data%d%r_dp(1:nze)
CASE (dbcsr_func_artanh)
a_data%d%r_dp(1:nze) = p1*a_data%d%r_dp(1:nze) + p0
IF (MAXVAL(ABS(a_data%d%r_dp)) .GE. 1.0_real_8) &
DBCSR_ABORT("ARTANH is undefined for |x|>=1")
a_data%d%r_dp(1:nze) = (1.0_real_8 + a_data%d%r_dp(1:nze)) &
/(1.0_real_8 - a_data%d%r_dp(1:nze))
a_data%d%r_dp(1:nze) = 0.5_real_8*LOG(a_data%d%r_dp(1:nze))
CASE (dbcsr_func_sin)
a_data%d%r_dp(1:nze) = SIN(p1*a_data%d%r_dp(1:nze) + p0)
CASE (dbcsr_func_cos)
a_data%d%r_dp(1:nze) = COS(p1*a_data%d%r_dp(1:nze) + p0)
CASE (dbcsr_func_dsin)
a_data%d%r_dp(1:nze) = p1*COS(p1*a_data%d%r_dp(1:nze) + p0)
CASE (dbcsr_func_ddsin)
a_data%d%r_dp(1:nze) = -p1*p1*SIN(p1*a_data%d%r_dp(1:nze) + p0)
CASE (dbcsr_func_asin)
a_data%d%r_dp(1:nze) = p1*a_data%d%r_dp(1:nze) + p0
IF (MAXVAL(ABS(a_data%d%r_dp)) .GT. 1.0_real_8) &
DBCSR_ABORT("ASIN is undefined for |x|>1")
a_data%d%r_dp(1:nze) = ASIN(a_data%d%r_dp(1:nze))
CASE DEFAULT
DBCSR_ABORT("Unknown function of matrix elements")
END SELECT
!CASE (dbcsr_type_complex_4)
!CASE (dbcsr_type_complex_8)
CASE DEFAULT
DBCSR_ABORT("Operation is implemented only for dp real values")
END SELECT
END DO
CALL dbcsr_iterator_stop(iter)
CALL dbcsr_data_clear_pointer(a_data)
CALL dbcsr_data_release(a_data)
CALL timestop(handle)
END SUBROUTINE dbcsr_function_of_elements
SUBROUTINE dbcsr_hadamard_product(matrix_a, matrix_b, matrix_c, &
b_assume_value)
!! Hadamard product
!! C = A . B (C needs to be different from A and B)
TYPE(dbcsr_type), INTENT(IN) :: matrix_a, matrix_b
!! DBCSR matrix
!! DBCSR matrix
TYPE(dbcsr_type), INTENT(INOUT) :: matrix_c
!! DBCSR matrix
REAL(KIND=dp), INTENT(IN), OPTIONAL :: b_assume_value
CHARACTER(len=*), PARAMETER :: routineN = 'dbcsr_hadamard_product'
INTEGER :: blk, col, col_size, data_type, handle, &
nze, row, row_size
LOGICAL :: assume_blocks_in_b, found, tr_a, tr_b
REAL(KIND=dp) :: assumed_b_value
TYPE(dbcsr_data_obj) :: a_data, b_data, c_data
TYPE(dbcsr_iterator) :: iter
! ---------------------------------------------------------------------------
IF (PRESENT(b_assume_value)) THEN
assume_blocks_in_b = .TRUE.
assumed_b_value = b_assume_value
ELSE
assume_blocks_in_b = .FALSE.
assumed_b_value = 0.0_dp
END IF