-
Notifications
You must be signed in to change notification settings - Fork 1
/
core_ppl.F
1017 lines (903 loc) · 48.5 KB
/
core_ppl.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
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
!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Calculation of the local pseudopotential contribution to the core Hamiltonian
!> <a|V(local)|b> = <a|Sum e^a*rc**2|b>
!> \par History
!> - core_ppnl refactored from qs_core_hamiltonian [Joost VandeVondele, 2008-11-01]
!> - adapted for PPL [jhu, 2009-02-23]
!> - OpenMP added [Iain Bethune, Fiona Reid, 2013-11-13]
!> - Bug fix: correct orbital pointer range [07.2014,JGH]
!> - k-point aware [07.2015,JGH]
!> - Extended by the derivatives for DFPT [Sandra Luber, Edward Ditler, 2021]
! **************************************************************************************************
MODULE core_ppl
USE ai_overlap_ppl, ONLY: ppl_integral,&
ppl_integral_ri
USE atomic_kind_types, ONLY: atomic_kind_type,&
get_atomic_kind_set
USE basis_set_types, ONLY: gto_basis_set_p_type,&
gto_basis_set_type
USE cp_dbcsr_api, ONLY: dbcsr_add,&
dbcsr_get_block_p,&
dbcsr_p_type
USE external_potential_types, ONLY: get_potential,&
gth_potential_type,&
sgp_potential_type
USE kinds, ONLY: dp,&
int_8
USE libgrpp_integrals, ONLY: libgrpp_local_forces_ref,&
libgrpp_local_integrals,&
libgrpp_semilocal_forces_ref,&
libgrpp_semilocal_integrals
USE lri_environment_types, ONLY: lri_kind_type
USE orbital_pointers, ONLY: init_orbital_pointers,&
ncoset
USE particle_types, ONLY: particle_type
USE qs_force_types, ONLY: qs_force_type
USE qs_kind_types, ONLY: get_qs_kind,&
get_qs_kind_set,&
qs_kind_type
USE qs_neighbor_list_types, ONLY: get_iterator_info,&
neighbor_list_iterator_create,&
neighbor_list_iterator_p_type,&
neighbor_list_iterator_release,&
neighbor_list_set_p_type,&
nl_set_sub_iterator,&
nl_sub_iterate
USE virial_methods, ONLY: virial_pair_force
USE virial_types, ONLY: virial_type
!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
!$ USE OMP_LIB, ONLY: omp_lock_kind, &
!$ omp_init_lock, omp_set_lock, &
!$ omp_unset_lock, omp_destroy_lock
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'core_ppl'
PUBLIC :: build_core_ppl, build_core_ppl_ri
CONTAINS
! **************************************************************************************************
!> \brief ...
!> \param matrix_h ...
!> \param matrix_p ...
!> \param force ...
!> \param virial ...
!> \param calculate_forces ...
!> \param use_virial ...
!> \param nder ...
!> \param qs_kind_set ...
!> \param atomic_kind_set ...
!> \param particle_set ...
!> \param sab_orb ...
!> \param sac_ppl ...
!> \param nimages ...
!> \param cell_to_index ...
!> \param basis_type ...
!> \param deltaR Weighting factors of the derivatives wrt. nuclear positions
!> \param atcore ...
! **************************************************************************************************
SUBROUTINE build_core_ppl(matrix_h, matrix_p, force, virial, calculate_forces, use_virial, nder, &
qs_kind_set, atomic_kind_set, particle_set, sab_orb, sac_ppl, &
nimages, cell_to_index, basis_type, deltaR, atcore)
TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_p
TYPE(qs_force_type), DIMENSION(:), POINTER :: force
TYPE(virial_type), POINTER :: virial
LOGICAL, INTENT(IN) :: calculate_forces
LOGICAL :: use_virial
INTEGER :: nder
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(neighbor_list_set_p_type), DIMENSION(:), &
POINTER :: sab_orb, sac_ppl
INTEGER, INTENT(IN) :: nimages
INTEGER, DIMENSION(:, :, :), OPTIONAL, POINTER :: cell_to_index
CHARACTER(LEN=*), INTENT(IN) :: basis_type
REAL(KIND=dp), DIMENSION(:, :), INTENT(IN), &
OPTIONAL :: deltaR
REAL(KIND=dp), DIMENSION(:), INTENT(INOUT), &
OPTIONAL :: atcore
CHARACTER(LEN=*), PARAMETER :: routineN = 'build_core_ppl'
INTEGER, PARAMETER :: nexp_max = 30
INTEGER :: atom_a, handle, i, iatom, icol, ikind, img, irow, iset, jatom, jkind, jset, &
katom, kkind, ldai, ldsab, maxco, maxder, maxl, maxlgto, maxlppl, maxnset, maxsgf, mepos, &
n_local, natom, ncoa, ncob, nexp_lpot, nexp_ppl, nkind, nloc, nseta, nsetb, nthread, &
sgfa, sgfb, slmax, slot
INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of
INTEGER, DIMENSION(0:10) :: npot
INTEGER, DIMENSION(1:10) :: nrloc
INTEGER, DIMENSION(1:15, 0:10) :: nrpot
INTEGER, DIMENSION(3) :: cellind
INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, &
nct_lpot, npgfa, npgfb, nsgfa, nsgfb
INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, first_sgfb
INTEGER, DIMENSION(nexp_max) :: nct_ppl
LOGICAL :: do_dR, doat, dokp, ecp_local, &
ecp_semi_local, found, lpotextended, &
only_gaussians
REAL(KIND=dp) :: alpha, atk0, atk1, dab, dac, dbc, f0, &
ppl_radius
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: qab, work
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: hab2_w, ppl_fwork, ppl_work
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :, :) :: hab, pab
REAL(KIND=dp), ALLOCATABLE, &
DIMENSION(:, :, :, :, :) :: hab2
REAL(KIND=dp), DIMENSION(1:10) :: aloc, bloc
REAL(KIND=dp), DIMENSION(1:15, 0:10) :: apot, bpot
REAL(KIND=dp), DIMENSION(3) :: force_a, force_b, rab, rac, rbc
REAL(KIND=dp), DIMENSION(3, 3) :: pv_thread
TYPE(neighbor_list_iterator_p_type), &
DIMENSION(:), POINTER :: ap_iterator
TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b
TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
TYPE(gth_potential_type), POINTER :: gth_potential
REAL(KIND=dp), DIMENSION(SIZE(particle_set)) :: at_thread
REAL(KIND=dp), DIMENSION(nexp_max) :: alpha_ppl
REAL(KIND=dp), DIMENSION(:, :), POINTER :: cval_lpot, h1_1block, h1_2block, &
h1_3block, h_block, p_block, rpgfa, &
rpgfb, sphi_a, sphi_b, zeta, zetb
REAL(KIND=dp), DIMENSION(:), POINTER :: a_local, alpha_lpot, c_local, cexp_ppl, &
set_radius_a, set_radius_b
REAL(KIND=dp), DIMENSION(4, nexp_max) :: cval_ppl
REAL(KIND=dp), DIMENSION(3, SIZE(particle_set)) :: force_thread
TYPE(sgp_potential_type), POINTER :: sgp_potential
!$ INTEGER(kind=omp_lock_kind), &
!$ ALLOCATABLE, DIMENSION(:) :: locks
!$ INTEGER :: lock_num, hash, hash1, hash2
!$ INTEGER(KIND=int_8) :: iatom8
!$ INTEGER, PARAMETER :: nlock = 501
do_dR = PRESENT(deltaR)
doat = PRESENT(atcore)
MARK_USED(int_8)
IF (calculate_forces) THEN
CALL timeset(routineN//"_forces", handle)
ELSE
CALL timeset(routineN, handle)
END IF
nkind = SIZE(atomic_kind_set)
natom = SIZE(particle_set)
dokp = (nimages > 1)
IF (dokp) THEN
CPASSERT(PRESENT(cell_to_index) .AND. ASSOCIATED(cell_to_index))
END IF
IF (calculate_forces .OR. doat) THEN
IF (SIZE(matrix_p, 1) == 2) THEN
DO img = 1, nimages
CALL dbcsr_add(matrix_p(1, img)%matrix, matrix_p(2, img)%matrix, &
alpha_scalar=1.0_dp, beta_scalar=1.0_dp)
CALL dbcsr_add(matrix_p(2, img)%matrix, matrix_p(1, img)%matrix, &
alpha_scalar=-2.0_dp, beta_scalar=1.0_dp)
END DO
END IF
END IF
force_thread = 0.0_dp
at_thread = 0.0_dp
maxder = ncoset(nder)
CALL get_qs_kind_set(qs_kind_set, maxco=maxco, maxlgto=maxlgto, &
maxsgf=maxsgf, maxnset=maxnset, maxlppl=maxlppl, &
basis_type=basis_type)
maxl = MAX(maxlgto, maxlppl)
CALL init_orbital_pointers(2*maxl + 2*nder + 1)
ldsab = MAX(maxco, ncoset(maxlppl), maxsgf, maxlppl)
ldai = ncoset(maxl + nder + 1)
ALLOCATE (basis_set_list(nkind))
DO ikind = 1, nkind
CALL get_qs_kind(qs_kind_set(ikind), basis_set=basis_set_a, basis_type=basis_type)
IF (ASSOCIATED(basis_set_a)) THEN
basis_set_list(ikind)%gto_basis_set => basis_set_a
ELSE
NULLIFY (basis_set_list(ikind)%gto_basis_set)
END IF
END DO
pv_thread = 0.0_dp
nthread = 1
!$ nthread = omp_get_max_threads()
! iterator for basis/potential list
CALL neighbor_list_iterator_create(ap_iterator, sac_ppl, search=.TRUE., nthread=nthread)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP SHARED (ap_iterator, basis_set_list, calculate_forces, use_virial, &
!$OMP matrix_h, matrix_p, atomic_kind_set, qs_kind_set, particle_set, &
!$OMP sab_orb, sac_ppl, nthread, ncoset, nkind, cell_to_index, &
!$OMP ldsab, maxnset, maxder, do_dR, deltaR, doat, &
!$OMP maxlgto, nder, maxco, dokp, locks, natom) &
!$OMP PRIVATE (ikind, jkind, iatom, jatom, rab, basis_set_a, basis_set_b, &
!$OMP first_sgfa, la_max, la_min, npgfa, nsgfa, sphi_a, &
!$OMP zeta, first_sgfb, lb_max, lb_min, npgfb, nsetb, rpgfb, set_radius_b, sphi_b, &
!$OMP zetb, dab, irow, icol, h_block, found, iset, ncoa, &
!$OMP sgfa, jset, ncob, sgfb, nsgfb, p_block, work, pab, hab, hab2, hab2_w, qab, &
!$OMP atk0, atk1, h1_1block, h1_2block, h1_3block, kkind, nseta, &
!$OMP gth_potential, sgp_potential, alpha, cexp_ppl, lpotextended, &
!$OMP ppl_radius, nexp_lpot, nexp_ppl, alpha_ppl, alpha_lpot, nct_ppl, &
!$OMP nct_lpot, cval_ppl, cval_lpot, rac, dac, rbc, dbc, &
!$OMP set_radius_a, rpgfa, force_a, force_b, ppl_fwork, mepos, &
!$OMP slot, f0, katom, ppl_work, cellind, img, ecp_local, ecp_semi_local, &
!$OMP nloc, nrloc, aloc, bloc, n_local, a_local, c_local, &
!$OMP slmax, npot, nrpot, apot, bpot, only_gaussians, &
!$OMP ldai, hash, hash1, hash2, iatom8) &
!$OMP REDUCTION (+ : pv_thread, force_thread, at_thread )
!$OMP SINGLE
!$ ALLOCATE (locks(nlock))
!$OMP END SINGLE
!$OMP DO
!$ DO lock_num = 1, nlock
!$ call omp_init_lock(locks(lock_num))
!$ END DO
!$OMP END DO
mepos = 0
!$ mepos = omp_get_thread_num()
ALLOCATE (hab(ldsab, ldsab, maxnset, maxnset), work(ldsab, ldsab*maxder))
ldai = ncoset(2*maxlgto + 2*nder)
ALLOCATE (ppl_work(ldai, ldai, MAX(maxder, 2*maxlgto + 2*nder + 1)))
IF (calculate_forces .OR. doat) THEN
ALLOCATE (pab(maxco, maxco, maxnset, maxnset))
ldai = ncoset(maxlgto)
ALLOCATE (ppl_fwork(ldai, ldai, maxder))
END IF
!$OMP DO SCHEDULE(GUIDED)
DO slot = 1, sab_orb(1)%nl_size
!SL
IF (do_dR) THEN
ALLOCATE (hab2(ldsab, ldsab, 4, maxnset, maxnset))
ALLOCATE (hab2_w(ldsab, ldsab, 6))
ALLOCATE (qab(ldsab, ldsab))
ALLOCATE (ppl_fwork(ldai, ldai, maxder))
END IF
ikind = sab_orb(1)%nlist_task(slot)%ikind
jkind = sab_orb(1)%nlist_task(slot)%jkind
iatom = sab_orb(1)%nlist_task(slot)%iatom
jatom = sab_orb(1)%nlist_task(slot)%jatom
cellind(:) = sab_orb(1)%nlist_task(slot)%cell(:)
rab(1:3) = sab_orb(1)%nlist_task(slot)%r(1:3)
basis_set_a => basis_set_list(ikind)%gto_basis_set
IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE
basis_set_b => basis_set_list(jkind)%gto_basis_set
IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE
!$ iatom8 = INT(iatom - 1, int_8)*INT(natom, int_8) + INT(jatom, int_8)
!$ hash1 = INT(MOD(iatom8, INT(nlock, int_8)) + 1)
! basis ikind
first_sgfa => basis_set_a%first_sgf
la_max => basis_set_a%lmax
la_min => basis_set_a%lmin
npgfa => basis_set_a%npgf
nseta = basis_set_a%nset
nsgfa => basis_set_a%nsgf_set
rpgfa => basis_set_a%pgf_radius
set_radius_a => basis_set_a%set_radius
sphi_a => basis_set_a%sphi
zeta => basis_set_a%zet
! basis jkind
first_sgfb => basis_set_b%first_sgf
lb_max => basis_set_b%lmax
lb_min => basis_set_b%lmin
npgfb => basis_set_b%npgf
nsetb = basis_set_b%nset
nsgfb => basis_set_b%nsgf_set
rpgfb => basis_set_b%pgf_radius
set_radius_b => basis_set_b%set_radius
sphi_b => basis_set_b%sphi
zetb => basis_set_b%zet
dab = SQRT(SUM(rab*rab))
IF (dokp) THEN
img = cell_to_index(cellind(1), cellind(2), cellind(3))
ELSE
img = 1
END IF
! *** Use the symmetry of the first derivatives ***
IF (iatom == jatom) THEN
f0 = 1.0_dp
ELSE
f0 = 2.0_dp
END IF
! *** Create matrix blocks for a new matrix block column ***
IF (iatom <= jatom) THEN
irow = iatom
icol = jatom
ELSE
irow = jatom
icol = iatom
END IF
NULLIFY (h_block)
IF (do_dR) THEN
NULLIFY (h1_1block, h1_2block, h1_3block)
CALL dbcsr_get_block_p(matrix=matrix_h(1, img)%matrix, &
row=irow, col=icol, BLOCK=h1_1block, found=found)
CALL dbcsr_get_block_p(matrix=matrix_h(2, img)%matrix, &
row=irow, col=icol, BLOCK=h1_2block, found=found)
CALL dbcsr_get_block_p(matrix=matrix_h(3, img)%matrix, &
row=irow, col=icol, BLOCK=h1_3block, found=found)
END IF
CALL dbcsr_get_block_p(matrix_h(1, img)%matrix, irow, icol, h_block, found)
CPASSERT(found)
IF (calculate_forces .OR. doat) THEN
NULLIFY (p_block)
CALL dbcsr_get_block_p(matrix_p(1, img)%matrix, irow, icol, p_block, found)
IF (ASSOCIATED(p_block)) THEN
DO iset = 1, nseta
ncoa = npgfa(iset)*ncoset(la_max(iset))
sgfa = first_sgfa(1, iset)
DO jset = 1, nsetb
ncob = npgfb(jset)*ncoset(lb_max(jset))
sgfb = first_sgfb(1, jset)
! *** Decontract density matrix block ***
IF (iatom <= jatom) THEN
work(1:ncoa, 1:nsgfb(jset)) = MATMUL(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1), &
p_block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1))
ELSE
work(1:ncoa, 1:nsgfb(jset)) = MATMUL(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1), &
TRANSPOSE(p_block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1)))
END IF
pab(1:ncoa, 1:ncob, iset, jset) = MATMUL(work(1:ncoa, 1:nsgfb(jset)), &
TRANSPOSE(sphi_b(1:ncob, sgfb:sgfb + nsgfb(jset) - 1)))
END DO
END DO
END IF
END IF
hab = 0._dp
IF (do_dr) hab2 = 0._dp
! loop over all kinds for pseudopotential atoms
DO kkind = 1, nkind
CALL get_qs_kind(qs_kind_set(kkind), gth_potential=gth_potential, &
sgp_potential=sgp_potential)
ecp_semi_local = .FALSE.
only_gaussians = .TRUE.
IF (ASSOCIATED(gth_potential)) THEN
CALL get_potential(potential=gth_potential, &
alpha_ppl=alpha, cexp_ppl=cexp_ppl, &
lpot_present=lpotextended, ppl_radius=ppl_radius)
nexp_ppl = 1
alpha_ppl(1) = alpha
nct_ppl(1) = SIZE(cexp_ppl)
cval_ppl(1:nct_ppl(1), 1) = cexp_ppl(1:nct_ppl(1))
IF (lpotextended) THEN
CALL get_potential(potential=gth_potential, &
nexp_lpot=nexp_lpot, alpha_lpot=alpha_lpot, nct_lpot=nct_lpot, &
cval_lpot=cval_lpot)
CPASSERT(nexp_lpot < nexp_max)
nexp_ppl = nexp_lpot + 1
alpha_ppl(2:nexp_lpot + 1) = alpha_lpot(1:nexp_lpot)
nct_ppl(2:nexp_lpot + 1) = nct_lpot(1:nexp_lpot)
DO i = 1, nexp_lpot
cval_ppl(1:nct_lpot(i), i + 1) = cval_lpot(1:nct_lpot(i), i)
END DO
END IF
ELSE IF (ASSOCIATED(sgp_potential)) THEN
CALL get_potential(potential=sgp_potential, ecp_local=ecp_local, ecp_semi_local=ecp_semi_local, &
ppl_radius=ppl_radius)
IF (ecp_local) THEN
CALL get_potential(potential=sgp_potential, nloc=nloc, nrloc=nrloc, aloc=aloc, bloc=bloc)
nexp_ppl = nloc
CPASSERT(nexp_ppl <= nexp_max)
nct_ppl(1:nloc) = nrloc(1:nloc)
alpha_ppl(1:nloc) = bloc(1:nloc)
cval_ppl(1, 1:nloc) = aloc(1:nloc)
only_gaussians = ALL(nct_ppl(1:nloc) == 2)
IF (only_gaussians) nct_ppl(1:nloc) = nct_ppl(1:nloc) - 1
ELSE
CALL get_potential(potential=sgp_potential, n_local=n_local, a_local=a_local, c_local=c_local)
nexp_ppl = n_local
CPASSERT(nexp_ppl <= nexp_max)
nct_ppl(1:n_local) = 1
alpha_ppl(1:n_local) = a_local(1:n_local)
cval_ppl(1, 1:n_local) = c_local(1:n_local)
END IF
IF (ecp_semi_local) THEN
CALL get_potential(potential=sgp_potential, sl_lmax=slmax, &
npot=npot, nrpot=nrpot, apot=apot, bpot=bpot)
ELSEIF (ecp_local) THEN
IF (SUM(ABS(aloc(1:nloc))) < 1.0e-12_dp) CYCLE
END IF
ELSE
CYCLE
END IF
CALL nl_set_sub_iterator(ap_iterator, ikind, kkind, iatom, mepos=mepos)
DO WHILE (nl_sub_iterate(ap_iterator, mepos=mepos) == 0)
CALL get_iterator_info(ap_iterator, mepos=mepos, jatom=katom, r=rac)
dac = SQRT(SUM(rac*rac))
rbc(:) = rac(:) - rab(:)
dbc = SQRT(SUM(rbc*rbc))
IF ((MAXVAL(set_radius_a(:)) + ppl_radius < dac) .OR. &
(MAXVAL(set_radius_b(:)) + ppl_radius < dbc)) THEN
CYCLE
END IF
DO iset = 1, nseta
IF (set_radius_a(iset) + ppl_radius < dac) CYCLE
ncoa = npgfa(iset)*ncoset(la_max(iset))
sgfa = first_sgfa(1, iset)
DO jset = 1, nsetb
IF (set_radius_b(jset) + ppl_radius < dbc) CYCLE
ncob = npgfb(jset)*ncoset(lb_max(jset))
sgfb = first_sgfb(1, jset)
IF (set_radius_a(iset) + set_radius_b(jset) < dab) CYCLE
! *** Calculate the GTH pseudo potential forces ***
IF (doat) THEN
atk0 = f0*SUM(hab(1:ncoa, 1:ncob, iset, jset)* &
pab(1:ncoa, 1:ncob, iset, jset))
END IF
IF (calculate_forces) THEN
force_a(:) = 0.0_dp
force_b(:) = 0.0_dp
IF (only_gaussians) THEN
CALL ppl_integral( &
la_max(iset), la_min(iset), npgfa(iset), &
rpgfa(:, iset), zeta(:, iset), &
lb_max(jset), lb_min(jset), npgfb(jset), &
rpgfb(:, jset), zetb(:, jset), &
nexp_ppl, alpha_ppl, nct_ppl, cval_ppl, ppl_radius, &
rab, dab, rac, dac, rbc, dbc, &
hab(:, :, iset, jset), ppl_work, pab(:, :, iset, jset), &
force_a, force_b, ppl_fwork)
ELSE
!$OMP CRITICAL(type1)
CALL libgrpp_local_forces_ref(la_max(iset), la_min(iset), npgfa(iset), &
rpgfa(:, iset), zeta(:, iset), &
lb_max(jset), lb_min(jset), npgfb(jset), &
rpgfb(:, jset), zetb(:, jset), &
nexp_ppl, alpha_ppl, cval_ppl(1, :), nct_ppl, &
ppl_radius, rab, dab, rac, dac, dbc, &
hab(:, :, iset, jset), pab(:, :, iset, jset), &
force_a, force_b)
!$OMP END CRITICAL(type1)
END IF
IF (ecp_semi_local) THEN
!$OMP CRITICAL(type2)
CALL libgrpp_semilocal_forces_ref(la_max(iset), la_min(iset), npgfa(iset), &
rpgfa(:, iset), zeta(:, iset), &
lb_max(jset), lb_min(jset), npgfb(jset), &
rpgfb(:, jset), zetb(:, jset), &
slmax, npot, bpot, apot, nrpot, &
ppl_radius, rab, dab, rac, dac, dbc, &
hab(:, :, iset, jset), pab(:, :, iset, jset), &
force_a, force_b)
!$OMP END CRITICAL(type2)
END IF
! *** The derivatives w.r.t. atomic center c are ***
! *** calculated using the translational invariance ***
! *** of the first derivatives ***
force_thread(1, iatom) = force_thread(1, iatom) + f0*force_a(1)
force_thread(2, iatom) = force_thread(2, iatom) + f0*force_a(2)
force_thread(3, iatom) = force_thread(3, iatom) + f0*force_a(3)
force_thread(1, katom) = force_thread(1, katom) - f0*force_a(1)
force_thread(2, katom) = force_thread(2, katom) - f0*force_a(2)
force_thread(3, katom) = force_thread(3, katom) - f0*force_a(3)
force_thread(1, jatom) = force_thread(1, jatom) + f0*force_b(1)
force_thread(2, jatom) = force_thread(2, jatom) + f0*force_b(2)
force_thread(3, jatom) = force_thread(3, jatom) + f0*force_b(3)
force_thread(1, katom) = force_thread(1, katom) - f0*force_b(1)
force_thread(2, katom) = force_thread(2, katom) - f0*force_b(2)
force_thread(3, katom) = force_thread(3, katom) - f0*force_b(3)
IF (use_virial) THEN
CALL virial_pair_force(pv_thread, f0, force_a, rac)
CALL virial_pair_force(pv_thread, f0, force_b, rbc)
END IF
ELSEIF (do_dR) THEN
hab2_w = 0._dp
CALL ppl_integral( &
la_max(iset), la_min(iset), npgfa(iset), &
rpgfa(:, iset), zeta(:, iset), &
lb_max(jset), lb_min(jset), npgfb(jset), &
rpgfb(:, jset), zetb(:, jset), &
nexp_ppl, alpha_ppl, nct_ppl, cval_ppl, ppl_radius, &
rab, dab, rac, dac, rbc, dbc, &
vab=hab(:, :, iset, jset), s=ppl_work, &
hab2=hab2(:, :, :, iset, jset), hab2_work=hab2_w, fs=ppl_fwork, &
deltaR=deltaR, iatom=iatom, jatom=jatom, katom=katom)
IF (ecp_semi_local) THEN
! semi local ECP part
CPABORT("Option not implemented")
END IF
ELSE
IF (only_gaussians) THEN
!If the local part of the pseudo-potential only has Gaussian functions
!we can use CP2K native code, that can run without libgrpp installation
CALL ppl_integral( &
la_max(iset), la_min(iset), npgfa(iset), &
rpgfa(:, iset), zeta(:, iset), &
lb_max(jset), lb_min(jset), npgfb(jset), &
rpgfb(:, jset), zetb(:, jset), &
nexp_ppl, alpha_ppl, nct_ppl, cval_ppl, ppl_radius, &
rab, dab, rac, dac, rbc, dbc, hab(:, :, iset, jset), ppl_work)
ELSE
!If the local part of the potential is more complex, we need libgrpp
!$OMP CRITICAL(type1)
CALL libgrpp_local_integrals(la_max(iset), la_min(iset), npgfa(iset), &
rpgfa(:, iset), zeta(:, iset), &
lb_max(jset), lb_min(jset), npgfb(jset), &
rpgfb(:, jset), zetb(:, jset), &
nexp_ppl, alpha_ppl, cval_ppl(1, :), nct_ppl, &
ppl_radius, rab, dab, rac, dac, dbc, &
hab(:, :, iset, jset))
!$OMP END CRITICAL(type1)
END IF
IF (ecp_semi_local) THEN
! semi local ECP part
!$OMP CRITICAL(type2)
CALL libgrpp_semilocal_integrals(la_max(iset), la_min(iset), npgfa(iset), &
rpgfa(:, iset), zeta(:, iset), &
lb_max(jset), lb_min(jset), npgfb(jset), &
rpgfb(:, jset), zetb(:, jset), &
slmax, npot, bpot, apot, nrpot, &
ppl_radius, rab, dab, rac, dac, dbc, &
hab(:, :, iset, jset))
!$OMP END CRITICAL(type2)
END IF
END IF
! calculate atomic contributions
IF (doat) THEN
atk1 = f0*SUM(hab(1:ncoa, 1:ncob, iset, jset)* &
pab(1:ncoa, 1:ncob, iset, jset))
at_thread(katom) = at_thread(katom) + (atk1 - atk0)
END IF
END DO
END DO
END DO
END DO
! *** Contract PPL integrals
IF (.NOT. do_dR) THEN
DO iset = 1, nseta
ncoa = npgfa(iset)*ncoset(la_max(iset))
sgfa = first_sgfa(1, iset)
DO jset = 1, nsetb
ncob = npgfb(jset)*ncoset(lb_max(jset))
sgfb = first_sgfb(1, jset)
!$ hash2 = MOD((iset - 1)*nsetb + jset, nlock) + 1
!$ hash = MOD(hash1 + hash2, nlock) + 1
work(1:ncoa, 1:nsgfb(jset)) = MATMUL(hab(1:ncoa, 1:ncob, iset, jset), &
sphi_b(1:ncob, sgfb:sgfb + nsgfb(jset) - 1))
!$ CALL omp_set_lock(locks(hash))
IF (iatom <= jatom) THEN
h_block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1) = &
h_block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1) + &
MATMUL(TRANSPOSE(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1)), work(1:ncoa, 1:nsgfb(jset)))
ELSE
h_block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1) = &
h_block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1) + &
MATMUL(TRANSPOSE(work(1:ncoa, 1:nsgfb(jset))), sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1))
END IF
!$ CALL omp_unset_lock(locks(hash))
END DO
END DO
ELSE ! do_dr == .true.
DO iset = 1, nseta
ncoa = npgfa(iset)*ncoset(la_max(iset))
sgfa = first_sgfa(1, iset)
DO jset = 1, nsetb
ncob = npgfb(jset)*ncoset(lb_max(jset))
sgfb = first_sgfb(1, jset)
work(1:ncoa, 1:nsgfb(jset)) = MATMUL(hab2(1:ncoa, 1:ncob, 1, iset, jset), &
sphi_b(1:ncob, sgfb:sgfb + nsgfb(jset) - 1))
!$OMP CRITICAL(h1_1block_critical)
IF (iatom <= jatom) THEN
h1_1block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1) = &
h1_1block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1) + &
MATMUL(TRANSPOSE(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1)), work(1:ncoa, 1:nsgfb(jset)))
ELSE
h1_1block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1) = &
h1_1block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1) + &
MATMUL(TRANSPOSE(work(1:ncoa, 1:nsgfb(jset))), sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1))
END IF
!$OMP END CRITICAL(h1_1block_critical)
work(1:ncoa, 1:nsgfb(jset)) = MATMUL(hab2(1:ncoa, 1:ncob, 2, iset, jset), &
sphi_b(1:ncob, sgfb:sgfb + nsgfb(jset) - 1))
!$OMP CRITICAL(h1_2block_critical)
IF (iatom <= jatom) THEN
h1_2block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1) = &
h1_2block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1) + &
MATMUL(TRANSPOSE(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1)), work(1:ncoa, 1:nsgfb(jset)))
ELSE
h1_2block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1) = &
h1_2block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1) + &
MATMUL(TRANSPOSE(work(1:ncoa, 1:nsgfb(jset))), sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1))
END IF
!$OMP END CRITICAL(h1_2block_critical)
work(1:ncoa, 1:nsgfb(jset)) = MATMUL(hab2(1:ncoa, 1:ncob, 3, iset, jset), &
sphi_b(1:ncob, sgfb:sgfb + nsgfb(jset) - 1))
!$OMP CRITICAL(h1_3block_critical)
IF (iatom <= jatom) THEN
h1_3block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1) = &
h1_3block(sgfa:sgfa + nsgfa(iset) - 1, sgfb:sgfb + nsgfb(jset) - 1) + &
MATMUL(TRANSPOSE(sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1)), work(1:ncoa, 1:nsgfb(jset)))
ELSE
h1_3block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1) = &
h1_3block(sgfb:sgfb + nsgfb(jset) - 1, sgfa:sgfa + nsgfa(iset) - 1) + &
MATMUL(TRANSPOSE(work(1:ncoa, 1:nsgfb(jset))), sphi_a(1:ncoa, sgfa:sgfa + nsgfa(iset) - 1))
END IF
!$OMP END CRITICAL(h1_3block_critical)
END DO
END DO
END IF
IF (do_dR) DEALLOCATE (qab, hab2, ppl_fwork, hab2_w)
END DO ! slot
DEALLOCATE (hab, work, ppl_work)
IF (calculate_forces .OR. doat) THEN
DEALLOCATE (pab, ppl_fwork)
END IF
!$OMP DO
!$ DO lock_num = 1, nlock
!$ call omp_destroy_lock(locks(lock_num))
!$ END DO
!$OMP END DO
!$OMP SINGLE
!$ DEALLOCATE (locks)
!$OMP END SINGLE NOWAIT
!$OMP END PARALLEL
CALL neighbor_list_iterator_release(ap_iterator)
DEALLOCATE (basis_set_list)
IF (calculate_forces .OR. doat) THEN
! *** If LSD, then recover alpha density and beta density ***
! *** from the total density (1) and the spin density (2) ***
IF (SIZE(matrix_p, 1) == 2) THEN
DO img = 1, nimages
CALL dbcsr_add(matrix_p(1, img)%matrix, matrix_p(2, img)%matrix, &
alpha_scalar=0.5_dp, beta_scalar=0.5_dp)
CALL dbcsr_add(matrix_p(2, img)%matrix, matrix_p(1, img)%matrix, &
alpha_scalar=-1.0_dp, beta_scalar=1.0_dp)
END DO
END IF
END IF
IF (calculate_forces) THEN
CALL get_atomic_kind_set(atomic_kind_set, atom_of_kind=atom_of_kind, kind_of=kind_of)
!$OMP DO
DO iatom = 1, natom
atom_a = atom_of_kind(iatom)
ikind = kind_of(iatom)
force(ikind)%gth_ppl(:, atom_a) = force(ikind)%gth_ppl(:, atom_a) + force_thread(:, iatom)
END DO
!$OMP END DO
DEALLOCATE (atom_of_kind, kind_of)
END IF
IF (doat) THEN
atcore(1:natom) = atcore(1:natom) + at_thread(1:natom)
END IF
IF (calculate_forces .AND. use_virial) THEN
virial%pv_ppl = virial%pv_ppl + pv_thread
virial%pv_virial = virial%pv_virial + pv_thread
END IF
CALL timestop(handle)
END SUBROUTINE build_core_ppl
! **************************************************************************************************
!> \brief ...
!> \param lri_ppl_coef ...
!> \param force ...
!> \param virial ...
!> \param calculate_forces ...
!> \param use_virial ...
!> \param qs_kind_set ...
!> \param atomic_kind_set ...
!> \param particle_set ...
!> \param sac_ppl ...
!> \param basis_type ...
! **************************************************************************************************
SUBROUTINE build_core_ppl_ri(lri_ppl_coef, force, virial, calculate_forces, use_virial, &
qs_kind_set, atomic_kind_set, particle_set, sac_ppl, &
basis_type)
TYPE(lri_kind_type), DIMENSION(:), POINTER :: lri_ppl_coef
TYPE(qs_force_type), DIMENSION(:), POINTER :: force
TYPE(virial_type), POINTER :: virial
LOGICAL, INTENT(IN) :: calculate_forces
LOGICAL :: use_virial
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(neighbor_list_set_p_type), DIMENSION(:), &
POINTER :: sac_ppl
CHARACTER(LEN=*), INTENT(IN) :: basis_type
CHARACTER(LEN=*), PARAMETER :: routineN = 'build_core_ppl_ri'
INTEGER, PARAMETER :: nexp_max = 30
INTEGER :: atom_a, handle, i, iatom, ikind, iset, katom, kkind, maxco, maxsgf, n_local, &
natom, ncoa, nexp_lpot, nexp_ppl, nfun, nkind, nloc, nseta, sgfa, sgfb, slot
INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of
INTEGER, DIMENSION(1:10) :: nrloc
INTEGER, DIMENSION(:), POINTER :: la_max, la_min, nct_lpot, npgfa, nsgfa
INTEGER, DIMENSION(:, :), POINTER :: first_sgfa
INTEGER, DIMENSION(nexp_max) :: nct_ppl
LOGICAL :: ecp_local, ecp_semi_local, lpotextended
REAL(KIND=dp) :: alpha, dac, ppl_radius
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: va, work
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: dva, dvas
REAL(KIND=dp), DIMENSION(1:10) :: aloc, bloc
REAL(KIND=dp), DIMENSION(3) :: force_a, rac
REAL(KIND=dp), DIMENSION(3, 3) :: pv_thread
TYPE(gto_basis_set_type), POINTER :: basis_set
TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
TYPE(gth_potential_type), POINTER :: gth_potential
REAL(KIND=dp), DIMENSION(nexp_max) :: alpha_ppl
REAL(KIND=dp), DIMENSION(:, :), POINTER :: bcon, cval_lpot, rpgfa, sphi_a, zeta
REAL(KIND=dp), DIMENSION(:), POINTER :: a_local, alpha_lpot, c_local, cexp_ppl, &
set_radius_a
REAL(KIND=dp), DIMENSION(4, nexp_max) :: cval_ppl
REAL(KIND=dp), DIMENSION(3, SIZE(particle_set)) :: force_thread
TYPE(sgp_potential_type), POINTER :: sgp_potential
!$ INTEGER(kind=omp_lock_kind), &
!$ ALLOCATABLE, DIMENSION(:) :: locks
!$ INTEGER :: lock_num, hash
!$ INTEGER, PARAMETER :: nlock = 501
IF (calculate_forces) THEN
CALL timeset(routineN//"_forces", handle)
ELSE
CALL timeset(routineN, handle)
END IF
nkind = SIZE(atomic_kind_set)
natom = SIZE(particle_set)
force_thread = 0.0_dp
pv_thread = 0.0_dp
CALL get_atomic_kind_set(atomic_kind_set, atom_of_kind=atom_of_kind, kind_of=kind_of)
ALLOCATE (basis_set_list(nkind))
DO ikind = 1, nkind
CALL get_qs_kind(qs_kind_set(ikind), basis_set=basis_set, basis_type=basis_type)
IF (ASSOCIATED(basis_set)) THEN
basis_set_list(ikind)%gto_basis_set => basis_set
ELSE
NULLIFY (basis_set_list(ikind)%gto_basis_set)
END IF
END DO
CALL get_qs_kind_set(qs_kind_set, maxco=maxco, maxsgf=maxsgf, basis_type=basis_type)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP SHARED (maxco,maxsgf,basis_set_list,calculate_forces,lri_ppl_coef,qs_kind_set,&
!$OMP locks,natom,use_virial,virial,ncoset,atom_of_kind,sac_ppl) &
!$OMP PRIVATE (ikind,kkind,iatom,katom,atom_a,rac,va,dva,dvas,basis_set,slot,&
!$OMP first_sgfa,la_max,la_min,npgfa,nseta,nsgfa,rpgfa,set_radius_a,&
!$OMP sphi_a,zeta,gth_potential,sgp_potential,alpha,cexp_ppl,lpotextended,ppl_radius,&
!$OMP nexp_ppl,alpha_ppl,nct_ppl,cval_ppl,nloc,n_local,nrloc,a_local,aloc,bloc,c_local,nfun,work,&
!$OMP hash,dac,force_a,iset,sgfa,sgfb,ncoa,bcon,cval_lpot,nct_lpot,alpha_lpot,nexp_lpot,&
!$OMP ecp_local,ecp_semi_local) &
!$OMP REDUCTION (+ : pv_thread, force_thread )
!$OMP SINGLE
!$ ALLOCATE (locks(nlock))
!$OMP END SINGLE
!$OMP DO
!$ DO lock_num = 1, nlock
!$ call omp_init_lock(locks(lock_num))
!$ END DO
!$OMP END DO
ALLOCATE (va(maxco), work(maxsgf))
IF (calculate_forces) THEN
ALLOCATE (dva(maxco, 3), dvas(maxco, 3))
END IF
!$OMP DO SCHEDULE(GUIDED)
DO slot = 1, sac_ppl(1)%nl_size
ikind = sac_ppl(1)%nlist_task(slot)%ikind
kkind = sac_ppl(1)%nlist_task(slot)%jkind
iatom = sac_ppl(1)%nlist_task(slot)%iatom
katom = sac_ppl(1)%nlist_task(slot)%jatom
rac(1:3) = sac_ppl(1)%nlist_task(slot)%r(1:3)
atom_a = atom_of_kind(iatom)
basis_set => basis_set_list(ikind)%gto_basis_set
IF (.NOT. ASSOCIATED(basis_set)) CYCLE
! basis ikind
first_sgfa => basis_set%first_sgf
la_max => basis_set%lmax
la_min => basis_set%lmin
npgfa => basis_set%npgf
nseta = basis_set%nset
nsgfa => basis_set%nsgf_set
nfun = basis_set%nsgf
rpgfa => basis_set%pgf_radius
set_radius_a => basis_set%set_radius
sphi_a => basis_set%sphi
zeta => basis_set%zet
CALL get_qs_kind(qs_kind_set(kkind), gth_potential=gth_potential, &
sgp_potential=sgp_potential)
ecp_semi_local = .FALSE.
IF (ASSOCIATED(gth_potential)) THEN
CALL get_potential(potential=gth_potential, &
alpha_ppl=alpha, cexp_ppl=cexp_ppl, &
lpot_present=lpotextended, ppl_radius=ppl_radius)
nexp_ppl = 1
alpha_ppl(1) = alpha
nct_ppl(1) = SIZE(cexp_ppl)
cval_ppl(1:nct_ppl(1), 1) = cexp_ppl(1:nct_ppl(1))
IF (lpotextended) THEN
CALL get_potential(potential=gth_potential, &
nexp_lpot=nexp_lpot, alpha_lpot=alpha_lpot, nct_lpot=nct_lpot, cval_lpot=cval_lpot)
CPASSERT(nexp_lpot < nexp_max)
nexp_ppl = nexp_lpot + 1
alpha_ppl(2:nexp_lpot + 1) = alpha_lpot(1:nexp_lpot)
nct_ppl(2:nexp_lpot + 1) = nct_lpot(1:nexp_lpot)
DO i = 1, nexp_lpot
cval_ppl(1:nct_lpot(i), i + 1) = cval_lpot(1:nct_lpot(i), i)
END DO
END IF
ELSE IF (ASSOCIATED(sgp_potential)) THEN
CALL get_potential(potential=sgp_potential, ecp_local=ecp_local, ecp_semi_local=ecp_semi_local, &
ppl_radius=ppl_radius)
CPASSERT(.NOT. ecp_semi_local)
IF (ecp_local) THEN
CALL get_potential(potential=sgp_potential, nloc=nloc, nrloc=nrloc, aloc=aloc, bloc=bloc)
IF (SUM(ABS(aloc(1:nloc))) < 1.0e-12_dp) CYCLE
nexp_ppl = nloc
CPASSERT(nexp_ppl <= nexp_max)
nct_ppl(1:nloc) = nrloc(1:nloc)
alpha_ppl(1:nloc) = bloc(1:nloc)
cval_ppl(1, 1:nloc) = aloc(1:nloc)
ELSE
CALL get_potential(potential=sgp_potential, n_local=n_local, a_local=a_local, c_local=c_local)
nexp_ppl = n_local
CPASSERT(nexp_ppl <= nexp_max)
nct_ppl(1:n_local) = 1
alpha_ppl(1:n_local) = a_local(1:n_local)
cval_ppl(1, 1:n_local) = c_local(1:n_local)
END IF
ELSE
CYCLE
END IF
dac = SQRT(SUM(rac*rac))
IF ((MAXVAL(set_radius_a(:)) + ppl_radius < dac)) CYCLE
IF (calculate_forces) force_a = 0.0_dp
work(1:nfun) = 0.0_dp
DO iset = 1, nseta
IF (set_radius_a(iset) + ppl_radius < dac) CYCLE
! integrals
IF (calculate_forces) THEN
va = 0.0_dp
dva = 0.0_dp
CALL ppl_integral_ri( &
la_max(iset), la_min(iset), npgfa(iset), rpgfa(:, iset), zeta(:, iset), &
nexp_ppl, alpha_ppl, nct_ppl, cval_ppl, ppl_radius, &
-rac, dac, va, dva)
ELSE
va = 0.0_dp
CALL ppl_integral_ri( &
la_max(iset), la_min(iset), npgfa(iset), rpgfa(:, iset), zeta(:, iset), &
nexp_ppl, alpha_ppl, nct_ppl, cval_ppl, ppl_radius, &
-rac, dac, va)
END IF
! contraction
sgfa = first_sgfa(1, iset)
sgfb = sgfa + nsgfa(iset) - 1
ncoa = npgfa(iset)*ncoset(la_max(iset))
bcon => sphi_a(1:ncoa, sgfa:sgfb)
work(sgfa:sgfb) = MATMUL(TRANSPOSE(bcon), va(1:ncoa))
IF (calculate_forces) THEN
dvas(1:nsgfa(iset), 1:3) = MATMUL(TRANSPOSE(bcon), dva(1:ncoa, 1:3))
force_a(1) = force_a(1) + SUM(lri_ppl_coef(ikind)%acoef(atom_a, sgfa:sgfb)*dvas(1:nsgfa(iset), 1))
force_a(2) = force_a(2) + SUM(lri_ppl_coef(ikind)%acoef(atom_a, sgfa:sgfb)*dvas(1:nsgfa(iset), 2))
force_a(3) = force_a(3) + SUM(lri_ppl_coef(ikind)%acoef(atom_a, sgfa:sgfb)*dvas(1:nsgfa(iset), 3))
END IF
END DO
!$ hash = MOD(iatom, nlock) + 1
!$ CALL omp_set_lock(locks(hash))
lri_ppl_coef(ikind)%v_int(atom_a, 1:nfun) = lri_ppl_coef(ikind)%v_int(atom_a, 1:nfun) + work(1:nfun)
!$ CALL omp_unset_lock(locks(hash))
IF (calculate_forces) THEN
force_thread(1, iatom) = force_thread(1, iatom) + force_a(1)
force_thread(2, iatom) = force_thread(2, iatom) + force_a(2)
force_thread(3, iatom) = force_thread(3, iatom) + force_a(3)
force_thread(1, katom) = force_thread(1, katom) - force_a(1)
force_thread(2, katom) = force_thread(2, katom) - force_a(2)
force_thread(3, katom) = force_thread(3, katom) - force_a(3)
IF (use_virial) THEN
CALL virial_pair_force(pv_thread, 1.0_dp, force_a, rac)
END IF
END IF
END DO
DEALLOCATE (va, work)
IF (calculate_forces) THEN
DEALLOCATE (dva, dvas)
END IF
!$OMP END PARALLEL
IF (calculate_forces) THEN
DO iatom = 1, natom
atom_a = atom_of_kind(iatom)
ikind = kind_of(iatom)
force(ikind)%gth_ppl(1, atom_a) = force(ikind)%gth_ppl(1, atom_a) + force_thread(1, iatom)
force(ikind)%gth_ppl(2, atom_a) = force(ikind)%gth_ppl(2, atom_a) + force_thread(2, iatom)
force(ikind)%gth_ppl(3, atom_a) = force(ikind)%gth_ppl(3, atom_a) + force_thread(3, iatom)
END DO