-
Notifications
You must be signed in to change notification settings - Fork 14
/
focas_gradient.F90
2989 lines (1734 loc) · 73 KB
/
focas_gradient.F90
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
!!
!@BEGIN LICENSE
!
! v2RDM-CASSCF, a plugin to:
!
! Psi4: an open-source quantum chemistry software package
!
! This program is free software; you can redistribute it and/or modify
! it under the terms of the GNU General Public License as published by
! the Free Software Foundation; either version 2 of the License, or
! (at your option) any later version.
!
! This program is distributed in the hope that it will be useful,
! but WITHOUT ANY WARRANTY; without even the implied warranty of
! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
! GNU General Public License for more details.
!
! You should have received a copy of the GNU General Public License along
! with this program; if not, write to the Free Software Foundation, Inc.,
! 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
!
!@END LICENSE
!
!!
module focas_gradient
use focas_data
implicit none
contains
subroutine orbital_gradient(int1,int2,den1,den2)
implicit none
real(wp), intent(in) :: int1(:),int2(:),den1(:),den2(:)
real(wp) :: t0,t1
type(fock_info) :: fock
integer :: i
real(wp), allocatable :: tq(:,:)
! calculate inactive Fock matrix
if ( df_vars_%use_df_teints == 0 ) then
call compute_f_i(int1,int2)
else
call compute_f_i_df_coulomb(int1,int2)
call compute_f_i_df_exchange_fast(int2)
! call compute_f_i_df_exchange(int2)
endif
call transpose_matrix(fock_i_)
! calculate active Fock matrix
if ( df_vars_%use_df_teints == 0 ) then
call compute_f_a(den1,int2)
else
call compute_f_a_df_coulomb(den1,int2)
! call compute_f_a_df_exchange(den1,int2)
call compute_f_a_df_exchange_fast(den1,int2)
endif
call transpose_matrix(fock_a_)
! calculate auxiliary q matrix
if ( df_vars_%use_df_teints == 0 ) then
call compute_q(den2,int2)
else
call compute_q_df(den2,int2)
endif
! calculate auxiliary z matrix
call compute_z(den1)
! compute gradient
call compute_orbital_gradient()
! write(fid_,*)
! write(fid_,*)'F_i matrix'
! call print_f_matrix(fock_i_)
!
! write(fid_,*)
! write(fid_,*)'F_a matrix'
! call print_f_matrix(fock_a_)
!
! write(fid_,*)
! write(fid_,*)'Q matrix'
! call print_q_matrix(q_)
!
! write(fid_,*)'orbital gradient vector'
! call print_vector(orbital_gradient_)
! determine value,type, and orbital indices for largest gradient element
call check_max_gradient()
return
end subroutine orbital_gradient
subroutine transpose_matrix(fock)
implicit none
type(fock_info) :: fock
integer :: num_p,p,q,p_sym
! subroutine to symmetrize the inactive-inactive and active-active
! blocks of the Fock matrix
do p_sym = 1 , nirrep_
num_p = ndocpi_(p_sym) + nactpi_(p_sym)
if ( num_p == 0 ) cycle
do p = 1 , num_p
do q = p+1 , num_p
fock%occ(p_sym)%val(p,q) = fock%occ(p_sym)%val(q,p)
end do
end do
end do
end subroutine transpose_matrix
subroutine check_max_gradient()
implicit none
integer :: grad_ind,a_sym,t_sym,i,a,t,u
real(wp) :: abs_grad_val,grad_tol
! ********************************
! external - doubly-occupied pairs
! ********************************
max_grad_val_ = 0.0_wp
max_grad_ind_ = 0
max_grad_typ_ = 0
max_grad_sym_ = 0
do a_sym = 1 , nirrep_
grad_ind = rot_pair_%pair_offset(a_sym,rot_pair_%ext_doc_type)
do i = first_index_(a_sym,1) , last_index_(a_sym,1)
do a = first_index_(a_sym,3) , last_index_(a_sym,3)
grad_ind = grad_ind + 1
abs_grad_val = abs(orbital_gradient_(grad_ind))
if ( abs_grad_val < max_grad_val_ ) cycle
max_grad_val_ = abs_grad_val
max_grad_ind_(1) = a
max_grad_ind_(2) = i
max_grad_typ_ = 2
max_grad_sym_ = a_sym
end do
end do
end do
! ******************************
! acitve - doubly-occupied pairs
! ******************************
do t_sym = 1 , nirrep_
grad_ind = rot_pair_%pair_offset(t_sym,rot_pair_%act_doc_type)
do i = first_index_(t_sym,1) , last_index_(t_sym,1)
do t = first_index_(t_sym,2) , last_index_(t_sym,2)
grad_ind = grad_ind + 1
abs_grad_val = abs(orbital_gradient_(grad_ind))
if ( abs_grad_val < max_grad_val_ ) cycle
max_grad_val_ = abs_grad_val
max_grad_ind_(1) = t
max_grad_ind_(2) = i
max_grad_typ_ = 1
max_grad_sym_ = t_sym
end do
end do
end do
! ***********************
! external - active pairs
! ***********************
do a_sym = 1 , nirrep_
grad_ind = rot_pair_%pair_offset(a_sym,rot_pair_%ext_act_type)
do t = first_index_(a_sym,2) , last_index_(a_sym,2)
do a = first_index_(a_sym,3) , last_index_(a_sym,3)
grad_ind = grad_ind + 1
abs_grad_val = abs(orbital_gradient_(grad_ind))
if ( abs_grad_val < max_grad_val_ ) cycle
max_grad_val_ = abs_grad_val
max_grad_ind_(1) = a
max_grad_ind_(2) = t
max_grad_typ_ = 4
max_grad_sym_ = a_sym
end do
end do
end do
! *********************
! active - active pairs
! *********************
if ( include_aa_rot_ == 1 ) then
do t_sym = 1 , nirrep_
grad_ind = rot_pair_%pair_offset(t_sym,rot_pair_%act_act_type)
do u = first_index_(t_sym,2) , last_index_(t_sym,2)
do t = u + 1 , last_index_(t_sym,2)
grad_ind = grad_ind + 1
abs_grad_val = abs(orbital_gradient_(grad_ind))
if ( abs_grad_val < max_grad_val_ ) cycle
max_grad_val_ = abs_grad_val
max_grad_ind_(1) = t
max_grad_ind_(2) = u
max_grad_typ_ = 3
max_grad_sym_ = t_sym
end do
end do
end do
end if
return
end subroutine check_max_gradient
subroutine zero_frozen_docc_vector_elements(vector)
implicit none
real(wp) :: vector(:)
integer :: a,i,t
integer :: a_i,i_i,t_i
integer :: a_sym,t_sym
integer :: grad_ind
! ********************************
! external - doubly-occupied pairs
! ********************************
do a_sym = 1 , nirrep_
grad_ind = rot_pair_%pair_offset(a_sym,rot_pair_%ext_doc_type)
do i = first_index_(a_sym,1) , last_index_(a_sym,1)
do a = first_index_(a_sym,3) , last_index_(a_sym,3)
grad_ind = grad_ind + 1
i_i = trans_%class_to_irrep_map(i)
a_i = trans_%class_to_irrep_map(a)
if ( i_i > nfzcpi_(a_sym) ) cycle
orbital_gradient_(grad_ind) = 0.0_wp
end do
end do
end do
! ******************************
! acitve - doubly-occupied pairs
! ******************************
do t_sym = 1 , nirrep_
grad_ind = rot_pair_%pair_offset(t_sym,rot_pair_%act_doc_type)
do i = first_index_(t_sym,1) , last_index_(t_sym,1)
do t = first_index_(t_sym,2) , last_index_(t_sym,2)
grad_ind = grad_ind + 1
i_i = trans_%class_to_irrep_map(i)
t_i = trans_%class_to_irrep_map(t)
if ( i_i > nfzcpi_(t_sym) ) cycle
orbital_gradient_(grad_ind) = 0.0_wp
end do
end do
end do
end subroutine zero_frozen_docc_vector_elements
subroutine compute_orbital_gradient()
! subroutine to compute the orbital gradient without explicit storage
! of the generalized Fock matrix
implicit none
integer :: grad_ind
integer :: a_sym,t_sym
integer :: i,t,u,a
integer :: ia,it,i_i,a_i,t_i
orbital_gradient_ = 0.0_wp
! ********************************
! external - doubly-occupied pairs
! ********************************
do a_sym = 1 , nirrep_
grad_ind = rot_pair_%pair_offset(a_sym,rot_pair_%ext_doc_type)
do i = first_index_(a_sym,1) , last_index_(a_sym,1)
do a = first_index_(a_sym,3) , last_index_(a_sym,3)
grad_ind = grad_ind + 1
i_i = trans_%class_to_irrep_map(i)
a_i = trans_%class_to_irrep_map(a)
ia = ints_%gemind(i,a)
orbital_gradient_(grad_ind) = 4.0_wp*( fock_i_%occ(a_sym)%val(a_i,i_i) &
& + fock_a_%occ(a_sym)%val(a_i,i_i) )
end do
end do
end do
! ******************************
! acitve - doubly-occupied pairs
! ******************************
do t_sym = 1 , nirrep_
grad_ind = rot_pair_%pair_offset(t_sym,rot_pair_%act_doc_type)
do i = first_index_(t_sym,1) , last_index_(t_sym,1)
do t = first_index_(t_sym,2) , last_index_(t_sym,2)
grad_ind = grad_ind + 1
i_i = trans_%class_to_irrep_map(i)
t_i = trans_%class_to_irrep_map(t)
it = ints_%gemind(i,t)
orbital_gradient_(grad_ind) = 4.0_wp*( fock_i_%occ(t_sym)%val(t_i,i_i) &
& + fock_a_%occ(t_sym)%val(t_i,i_i) ) &
& - 2.0_wp * ( q_(t - ndoc_tot_,i) + z_(t - ndoc_tot_,i))
end do
end do
end do
! ***********************
! external - active pairs
! ***********************
do a_sym = 1 , nirrep_
grad_ind = rot_pair_%pair_offset(a_sym,rot_pair_%ext_act_type)
do t = first_index_(a_sym,2) , last_index_(a_sym,2)
do a = first_index_(a_sym,3) , last_index_(a_sym,3)
grad_ind = grad_ind + 1
orbital_gradient_(grad_ind) = 2.0_wp * ( q_(t - ndoc_tot_,a) + z_(t - ndoc_tot_,a))
end do
end do
end do
! *********************
! active - active pairs
! *********************
if ( include_aa_rot_ == 1 ) then
do t_sym = 1 , nirrep_
grad_ind = rot_pair_%pair_offset(t_sym,rot_pair_%act_act_type)
do u = first_index_(t_sym,2) , last_index_(t_sym,2)
do t = u + 1 , last_index_(t_sym,2)
grad_ind = grad_ind + 1
orbital_gradient_(grad_ind) = 2.0_wp * ( q_(u - ndoc_tot_,t) + &
& z_(u - ndoc_tot_,t) - q_(t - ndoc_tot_,u) - z_(t - ndoc_tot_,u))
end do
end do
end do
end if
if ( nfzc_tot_ > 0 ) call zero_frozen_docc_vector_elements(orbital_gradient_)
grad_norm_ = sqrt(my_ddot(rot_pair_%n_tot,orbital_gradient_,1,orbital_gradient_,1))
return
end subroutine compute_orbital_gradient
subroutine compute_z(den1)
implicit none
! function to compute contraction of the density with the inactive Fock matrix according to
! z(m,t) = sum_u { den1(tu) * f_i(mu) } t,u \in A m \in D,A,E
real(wp), intent(in) :: den1(:)
integer :: t,u,tu_den,mu_int,t_sym,m,m_class,m_i,u_i
real(wp) :: val
! initialize output
z_ = 0.0_wp
! loop over symmetries for t
do t_sym = 1 , nirrep_
! loop over u indeces
do t = first_index_(t_sym,2) , last_index_(t_sym,2)
! m_class < u_class ==> m < u
! loop over m orbital classes
do m_class = 1 , 3
do m = first_index_(t_sym,m_class) , last_index_(t_sym,m_class)
m_i = trans_%class_to_irrep_map(m)
! initialize contraction value
val = 0.0_wp
do u = first_index_(t_sym,2) , last_index_(t_sym,2)
! integral/density addressing
tu_den = dens_%gemind(t,u)
u_i = trans_%class_to_irrep_map(u)
val = val + den1(tu_den) * fock_i_%occ(t_sym)%val(m_i,u_i)
end do ! end u loop
z_( t - ndoc_tot_ , m ) = val
end do ! end m loop
end do ! end m_class loop
end do ! end t loop
end do ! end t_sym loop
return
end subroutine compute_z
subroutine compute_q_df(den2,int2)
implicit none
real(wp), intent(in) :: den2(:),int2(:)
integer :: tu_sym,t_sym,u_sym,v_sym,w_sym,p_sym
integer :: p_class
integer :: t,u,v,w,p,tu_den,vw_den,tuvw
integer :: vdf,wdf,pdf,udf,den_off,den_ind,tu_int
integer(ip) :: vw_df,pu_df,nQ
real(wp) :: val
nQ = int ( df_vars_%nQ , kind = ip )
! initialize
q_ = 0.0_wp
do tu_sym = 1 , nirrep_
if ( dens_%ngempi(tu_sym) == 0 ) cycle
qint_%tuQ(tu_sym)%val = 0.0_wp
end do
! assemble intermediates
tu_sym = 1
do t_sym = 1 , nirrep_
do t = first_index_(t_sym,2) , last_index_(t_sym,2)
!$omp parallel shared(t_sym,t,tu_sym,first_index_,last_index_, &
!$omp int2,den2,df_vars_,dens_,qint_) num_threads(nthread_use_)
!$omp do private(v,vdf,w,wdf,vw_df,vw_den,den_ind,u,tu_den,v_sym)
do u = first_index_(t_sym,2) , t
tu_den = dens_%gemind(t,u)
do v_sym = 1 , nirrep_
do v = first_index_(v_sym,2) , last_index_(v_sym,2)
vdf = df_vars_%class_to_df_map(v)
do w = first_index_(v_sym,2) , v - 1
wdf = df_vars_%class_to_df_map(w)
vw_df = df_pq_index(vdf,wdf)
vw_den = dens_%gemind(v,w)
den_ind = pq_index(tu_den,vw_den)
! update array
call my_daxpy(df_vars_%nQ,2.0_wp*den2(den_ind),int2(vw_df+1:),df_vars_%Qstride,qint_%tuQ(tu_sym)%val(:,tu_den),1)
end do ! end w loop
vw_df = df_pq_index(vdf,vdf)
vw_den = dens_%gemind(v,v)
den_ind = pq_index(tu_den,vw_den)
! update array
call my_daxpy(df_vars_%nQ,den2(den_ind),int2(vw_df+1:),df_vars_%Qstride,qint_%tuQ(tu_sym)%val(:,tu_den),1)
end do ! end v loop
end do ! end v_sym loop
end do ! end u loop
!$omp end do nowait
!$omp end parallel
end do ! end t loop
end do ! end t_sym loop
do tu_sym = 2 , nirrep_
den_off = dens_%offset(tu_sym)
do t_sym = 1 , nirrep_
u_sym=group_mult_tab_(tu_sym,t_sym)
if ( u_sym > t_sym ) cycle
do t = first_index_(t_sym,2) , last_index_(t_sym,2)
!$omp parallel shared(t_sym,u_sym,tu_sym,t,den_off, &
!$omp first_index_,last_index_,int2,den2,df_vars_,dens_, &
!$omp qint_) num_threads(nthread_use_)
!$omp do private(v,vdf,w,wdf,vw_df,vw_den,den_ind,tu_den,u,v_sym,w_sym)
do u = first_index_(u_sym,2) , last_index_(u_sym,2)
tu_den = dens_%gemind(t,u)
do v_sym = 1 , nirrep_
w_sym = group_mult_tab_(tu_sym,v_sym)
if ( w_sym > v_sym ) cycle
do v = first_index_(v_sym,2) , last_index_(v_sym,2)
vdf = df_vars_%class_to_df_map(v)
do w = first_index_(w_sym,2) , last_index_(w_sym,2)
wdf = df_vars_%class_to_df_map(w)
vw_df = df_pq_index(vdf,wdf)
vw_den = dens_%gemind(v,w)
den_ind = pq_index(tu_den,vw_den) + den_off
! update array
call my_daxpy(df_vars_%nQ,2.0_wp*den2(den_ind),int2(vw_df+1:),df_vars_%Qstride,qint_%tuQ(tu_sym)%val(:,tu_den),1)
end do ! end w loop
end do ! end v loop
end do ! end v_sym loop
end do ! end u_loop
!$omp end do nowait
!$omp end parallel
end do ! end t_loop
end do ! end t_sym loop
end do ! end tu_sym loop
! compute Q-elements
do p_sym = 1 , nirrep_
do p_class = 1 , 3
do p = first_index_(p_sym,p_class) , last_index_(p_sym,p_class)
pdf = df_vars_%class_to_df_map(p)
do t = first_index_(p_sym,2) , last_index_(p_sym,2)
val = 0.0_wp
do tu_sym = 1 , nirrep_
u_sym = group_mult_tab_(tu_sym,p_sym)
do u = first_index_(u_sym,2) , last_index_(u_sym,2)
tu_den = dens_%gemind(t,u)
udf = df_vars_%class_to_df_map(u)
pu_df = df_pq_index(pdf,udf)
val = val + my_ddot(df_vars_%nQ,int2(pu_df+1:),df_vars_%Qstride,qint_%tuQ(tu_sym)%val(:,tu_den),1)
end do ! end u loop
end do ! end tu_sym loop
q_(t - ndoc_tot_ , p ) = val
end do ! end t loop
end do ! end p loop
end do ! and p_class loop
end do ! end p_sym_loop
return
end subroutine compute_q_df
subroutine compute_q(den2,int2)
implicit none
! this subroutine computes the "auxiliary Q" matrix according to Eq. 12.5.14 in Helgaker on page 622
! Q(v,m) = \SUM[w,x,y \in A] { d2(vw|xy) * g(mw|xy) }
! Because only those D2 elements with all four indeces \in A are nonzero, we have v \in A
! Also, m is a general orbital index && sym_m == sym_v
real(wp), intent(in) :: den2(:),int2(:)
integer :: mw_sym,x_sym,y_sym,w_sym,m_sym,m_class,m,v,w,x,y
integer :: xy_den,xy_int,mw,vw
integer :: den_ind,den_sym_offset,int_ind,int_sym_offset
real(wp) :: val
! initialize
q_ = 0.0_wp
! loop irreps for m and v
do m_sym = 1 , nirrep_
! loop over irreps for w
do w_sym = 1, nirrep_
! mw//vw symmetry
mw_sym = group_mult_tab_(m_sym,w_sym)
! offsets for integral/density addressing
den_sym_offset = dens_%offset(mw_sym)
int_sym_offset = ints_%offset(mw_sym)
! loop over irreps for x
do x_sym = 1 , nirrep_
! correspoing irrep for y
y_sym = group_mult_tab_(x_sym,mw_sym)
! at this point, we have mw_sym == xy_sym && m_sym == v_sym
! loop over m_class
do m_class = 1 , 3
! loop over v indeces
do m = first_index_(m_sym,m_class) , last_index_(m_sym,m_class)
! loop over v \in A
do v = first_index_(m_sym,2) , last_index_(m_sym,2)
! initialize q matrix element
val = 0.0_wp
! loop over w indeces
do w = first_index_(w_sym,2) , last_index_(w_sym,2)
! save geminal indeces for integral/density addressing
mw = ints_%gemind(m,w)
vw = dens_%gemind(v,w)
! loop over x indeces
do x = first_index_(x_sym,2) , last_index_(x_sym,2)
! loop over y indeces
do y = first_index_(y_sym,2) , last_index_(y_sym,2)
! save geminal indeces for integral/density addressing
xy_int = ints_%gemind(x,y)
xy_den = dens_%gemind(x,y)
! integral/density addresses
int_ind = pq_index(xy_int,mw) + int_sym_offset
den_ind = pq_index(xy_den,vw) + den_sym_offset
! update temporary value
val = val + den2(den_ind) * int2(int_ind)
end do ! end y loop
end do ! end x loop
end do ! end w loop
! update q matrix element
q_( v - ndoc_tot_ , m ) = q_( v - ndoc_tot_ , m ) + val
end do ! end v loop
end do ! end m loop
end do ! end m_class loop
end do ! end x_sym loop
end do ! end w_sym loop
end do ! end m_sym loop
return
end subroutine compute_q
subroutine compute_f_a_df_exchange_fast(den1,int2)
implicit none
! subroutine to compute exchange contributions to the active Fock matrix
! Fa(p,q) = Fa(p,q) - 0.5_wp * SUM_[t,u \in A] (pt|qu) * D1(t|u)
! The subroutine performs the comptations in 3 steps
! 1) collect ALL three-index integrals and sort according to p_class,p_sym,t_sym
! 2) evaluate required 4-index integrals using DGEMMs
! 3) update Fock matrix elements
real(wp), intent(in) :: int2(:)
real(wp), intent(in) :: den1(:)
integer :: p_class,q_class
integer :: p_sym,t_sym
integer :: p_max
integer :: p,q,t,u
integer :: p_i,q_i,t_i,u_i
integer :: pt_s,qu_s
integer :: p_off,t_off
integer :: pdf,tdf
integer :: nmo_p,nmo_t,nmo_q
integer :: pt_ind,qu_ind,tu_den
integer(ip) :: pt
real(wp) :: d_val
! allocate temporary scratch arrays to hold three-index integrals
call allocate_fock_scr(fa_scr_,fa_scr_4index_,nactpi_,2)
! **************************************
! gather three-index integrals integrals
! **************************************
do p_class = 1 , 3
do p_sym = 1 , nirrep_
nmo_p = last_index_(p_sym,p_class)-first_index_(p_sym,p_class)+1
if ( nmo_p == 0 ) cycle
do t_sym = 1 , nirrep_
nmo_t = nactpi_(t_sym)
if ( nmo_t == 0 ) cycle
pt_ind = 0
do t = first_index_(t_sym,2) , last_index_(t_sym,2)
tdf = df_vars_%class_to_df_map(t)
do p = first_index_(p_sym,p_class) , last_index_(p_sym,p_class)
pdf = df_vars_%class_to_df_map(p)
pt = df_pq_index(pdf,tdf)
pt_ind = pt_ind + 1
call my_dcopy(df_vars_%nQ,int2(pt+1:),df_vars_%Qstride, &
& fa_scr_(p_class)%p_sym(p_sym)%t_sym(t_sym)%val(:,pt_ind),1)
end do ! t loop
end do ! p loop
end do ! t_sym loop
end do ! p_sym loop
end do ! p_class loop
! ****************************************************
! off diagonal elements (p_class > q_class --> p > q )
! ****************************************************
do p_class = 1 , 3
do q_class = 1 , p_class - 1
do p_sym = 1 , nirrep_
nmo_p = last_index_(p_sym,p_class) - first_index_(p_sym,p_class) + 1
if ( nmo_p == 0 ) cycle
nmo_q = last_index_(p_sym,q_class) - first_index_(p_sym,q_class) + 1
if ( nmo_q == 0 ) cycle
fa_scr_4index_ = 0.0_wp
do t_sym = 1 , nirrep_
nmo_t = nactpi_(t_sym)
if ( nmo_t == 0 ) cycle
t_off = ndocpi_(t_sym)
do u = first_index_(t_sym,2) , last_index_(t_sym,2)
qu_s = ( trans_%class_to_irrep_map(u) - 1 -t_off ) * nmo_q
do t = first_index_(t_sym,2) , last_index_(t_sym,2)
pt_s = ( trans_%class_to_irrep_map(t) - 1 -t_off ) * nmo_p
tu_den = dens_%gemind(t,u)
d_val = 0.5_wp * den1(tu_den)
! *********************************************************************
! calculate ALL 4index integrals for this p_class,p_sym, t_sym, t and u
! (pt|qu) = fa_scr_4index_(pt_ind,qu_ind)
! *********************************************************************
call dgemm('t','n',nmo_p,nmo_q,df_vars_%nQ,d_val, &
& fa_scr_(p_class)%p_sym(p_sym)%t_sym(t_sym)%val(:,pt_s+1:pt_s+nmo_p),df_vars_%nQ, &
& fa_scr_(q_class)%p_sym(p_sym)%t_sym(t_sym)%val(:,qu_s+1:qu_s+nmo_q),df_vars_%nQ, &
& 1.0_wp,fa_scr_4index_(1:nmo_p,1:nmo_q),nmo_p)
end do ! t loop
end do ! u loop
end do ! t_sym loop
qu_ind = 0
do q = first_index_(p_sym,q_class) , last_index_(p_sym,q_class)
qu_ind = qu_ind + 1
q_i = trans_%class_to_irrep_map(q)
pt_ind = 0
do p = first_index_(p_sym,p_class) , last_index_(p_sym,p_class)
p_i = trans_%class_to_irrep_map(p)
pt_ind = pt_ind + 1
fock_a_%occ(p_sym)%val(p_i,q_i) = fock_a_%occ(p_sym)%val(p_i,q_i) - &
& fa_scr_4index_(pt_ind,qu_ind)
end do ! p loop
end do ! q loop
end do ! p_sym
end do ! q_class
end do ! p_class
! *******************************************************
! diagonal elements (p_class = q_class // enforce p > q )
! doubly-occupied and active orbitals (need all elements)
! *******************************************************
do p_class = 1 , 2
do p_sym = 1 , nirrep_
p_off = 0