-
Notifications
You must be signed in to change notification settings - Fork 1
/
qmmm_gaussian_input.F
1083 lines (1063 loc) · 63.2 KB
/
qmmm_gaussian_input.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 Set the QMMM Gaussian Input Environment
!> \par History
!> 6.2004 created [tlaino]
!> \author Teodoro Laino
! **************************************************************************************************
MODULE qmmm_gaussian_input
USE cp_log_handling, ONLY: cp_logger_get_default_io_unit
USE cp_parser_methods, ONLY: parser_get_object,&
parser_search_string
USE cp_parser_types, ONLY: cp_parser_type,&
parser_create,&
parser_release
USE input_section_types, ONLY: section_vals_type,&
section_vals_val_get
USE kinds, ONLY: default_string_length,&
dp
USE mathconstants, ONLY: rootpi
USE message_passing, ONLY: mp_para_env_type
USE physcon, ONLY: bohr
USE qmmm_gaussian_data, ONLY: &
g10_a1, g10_a10, g10_a2, g10_a3, g10_a4, g10_a5, g10_a6, g10_a7, g10_a8, g10_a9, g10_b1, &
g10_b10, g10_b2, g10_b3, g10_b4, g10_b5, g10_b6, g10_b7, g10_b8, g10_b9, g10_rc, g11_a1, &
g11_a10, g11_a11, g11_a2, g11_a3, g11_a4, g11_a5, g11_a6, g11_a7, g11_a8, g11_a9, g11_b1, &
g11_b10, g11_b11, g11_b2, g11_b3, g11_b4, g11_b5, g11_b6, g11_b7, g11_b8, g11_b9, g11_rc, &
g12_a1, g12_a10, g12_a11, g12_a12, g12_a2, g12_a3, g12_a4, g12_a5, g12_a6, g12_a7, g12_a8, &
g12_a9, g12_b1, g12_b10, g12_b11, g12_b12, g12_b2, g12_b3, g12_b4, g12_b5, g12_b6, g12_b7, &
g12_b8, g12_b9, g12_rc, g13_a1, g13_a10, g13_a11, g13_a12, g13_a13, g13_a2, g13_a3, &
g13_a4, g13_a5, g13_a6, g13_a7, g13_a8, g13_a9, g13_b1, g13_b10, g13_b11, g13_b12, &
g13_b13, g13_b2, g13_b3, g13_b4, g13_b5, g13_b6, g13_b7, g13_b8, g13_b9, g13_rc, g14_a1, &
g14_a10, g14_a11, g14_a12, g14_a13, g14_a14, g14_a2, g14_a3, g14_a4, g14_a5, g14_a6, &
g14_a7, g14_a8, g14_a9, g14_b1, g14_b10, g14_b11, g14_b12, g14_b13, g14_b14, g14_b2, &
g14_b3, g14_b4, g14_b5, g14_b6, g14_b7, g14_b8, g14_b9, g14_rc, g15_a1, g15_a10, g15_a11, &
g15_a12, g15_a13, g15_a14, g15_a15, g15_a2, g15_a3, g15_a4, g15_a5, g15_a6, g15_a7, &
g15_a8, g15_a9, g15_b1, g15_b10, g15_b11, g15_b12, g15_b13, g15_b14, g15_b15, g15_b2, &
g15_b3, g15_b4, g15_b5, g15_b6, g15_b7, g15_b8, g15_b9, g15_rc, g16_a1, g16_a10, g16_a11, &
g16_a12, g16_a13, g16_a14, g16_a15, g16_a16, g16_a2, g16_a3, g16_a4, g16_a5, g16_a6, &
g16_a7, g16_a8, g16_a9, g16_b1, g16_b10, g16_b11, g16_b12, g16_b13, g16_b14, g16_b15, &
g16_b16, g16_b2, g16_b3, g16_b4, g16_b5, g16_b6, g16_b7, g16_b8, g16_b9, g16_rc, g17_a1, &
g17_a10, g17_a11, g17_a12, g17_a13, g17_a14, g17_a15, g17_a16, g17_a17, g17_a2, g17_a3, &
g17_a4, g17_a5, g17_a6, g17_a7, g17_a8, g17_a9, g17_b1, g17_b10, g17_b11, g17_b12, &
g17_b13, g17_b14, g17_b15, g17_b16, g17_b17, g17_b2, g17_b3, g17_b4, g17_b5, g17_b6, &
g17_b7, g17_b8, g17_b9, g18_a1, g18_a10, g18_a11, g18_a12, g18_a13, g18_a14, g18_a15, &
g18_a16, g18_a17, g18_a18, g18_a2, g18_a3, g18_a4, g18_a5, g18_a6, g18_a7, g18_a8, g18_a9, &
g18_b1, g18_b10, g18_b11, g18_b12, g18_b13, g18_b14, g18_b15, g18_b16, g18_b17, g18_b18, &
g18_b2, g18_b3, g18_b4, g18_b5, g18_b6, g18_b7, g18_b8, g18_b9, g2_a1, g2_a2, g2_b1, &
g2_b2, g2_rc, g3_a1, g3_a2, g3_a3, g3_b1, g3_b2, g3_b3, g3_rc, g4_a1, g4_a2, g4_a3, g4_a4, &
g4_b1, g4_b2, g4_b3, g4_b4, g4_rc, g5_a1, g5_a2, g5_a3, g5_a4, g5_a5, g5_b1, g5_b2, g5_b3, &
g5_b4, g5_b5, g5_rc, g6_a1, g6_a2, g6_a3, g6_a4, g6_a5, g6_a6, g6_b1, g6_b2, g6_b3, g6_b4, &
g6_b5, g6_b6, g6_rc, g7_a1, g7_a2, g7_a3, g7_a4, g7_a5, g7_a6, g7_a7, g7_b1, g7_b2, g7_b3, &
g7_b4, g7_b5, g7_b6, g7_b7, g7_rc, g8_a1, g8_a2, g8_a3, g8_a4, g8_a5, g8_a6, g8_a7, g8_a8, &
g8_b1, g8_b2, g8_b3, g8_b4, g8_b5, g8_b6, g8_b7, g8_b8, g8_rc, g9_a1, g9_a2, g9_a3, g9_a4, &
g9_a5, g9_a6, g9_a7, g9_a8, g9_a9, g9_b1, g9_b2, g9_b3, g9_b4, g9_b5, g9_b6, g9_b7, g9_b8, &
g9_b9, g9_rc, s10_a1, s10_a10, s10_a2, s10_a3, s10_a4, s10_a5, s10_a6, s10_a7, s10_a8, &
s10_a9, s10_b1, s10_b10, s10_b2, s10_b3, s10_b4, s10_b5, s10_b6, s10_b7, s10_b8, s10_b9, &
s10_rc, s11_a1, s11_a10, s11_a11, s11_a2, s11_a3, s11_a4, s11_a5, s11_a6, s11_a7, s11_a8, &
s11_a9, s11_b1, s11_b10, s11_b11, s11_b2, s11_b3, s11_b4, s11_b5, s11_b6, s11_b7, s11_b8, &
s11_b9, s11_rc, s12_a1, s12_a10, s12_a11, s12_a12, s12_a2, s12_a3, s12_a4, s12_a5, s12_a6, &
s12_a7, s12_a8, s12_a9, s12_b1, s12_b10, s12_b11, s12_b12, s12_b2, s12_b3, s12_b4, s12_b5, &
s12_b6, s12_b7, s12_b8, s12_b9, s12_rc, s13_a1, s13_a10, s13_a11, s13_a12, s13_a13, &
s13_a2, s13_a3, s13_a4, s13_a5, s13_a6, s13_a7, s13_a8, s13_a9, s13_b1, s13_b10, s13_b11, &
s13_b12, s13_b13, s13_b2, s13_b3, s13_b4, s13_b5, s13_b6, s13_b7, s13_b8, s13_b9, s13_rc, &
s14_a1, s14_a10, s14_a11, s14_a12, s14_a13, s14_a14, s14_a2, s14_a3, s14_a4, s14_a5, &
s14_a6, s14_a7, s14_a8, s14_a9, s14_b1, s14_b10, s14_b11, s14_b12, s14_b13, s14_b14, &
s14_b2, s14_b3, s14_b4, s14_b5, s14_b6, s14_b7, s14_b8, s14_b9, s14_rc, s15_a1, s15_a10, &
s15_a11, s15_a12, s15_a13, s15_a14, s15_a15, s15_a2, s15_a3, s15_a4, s15_a5, s15_a6, &
s15_a7, s15_a8, s15_a9, s15_b1, s15_b10, s15_b11, s15_b12, s15_b13, s15_b14, s15_b15, &
s15_b2, s15_b3, s15_b4, s15_b5, s15_b6, s15_b7, s15_b8, s15_b9, s15_rc, s16_a1, s16_a10, &
s16_a11, s16_a12, s16_a13, s16_a14, s16_a15, s16_a16, s16_a2, s16_a3, s16_a4, s16_a5, &
s16_a6, s16_a7, s16_a8, s16_a9, s16_b1, s16_b10, s16_b11, s16_b12, s16_b13, s16_b14, &
s16_b15, s16_b16, s16_b2, s16_b3, s16_b4, s16_b5, s16_b6, s16_b7, s16_b8, s16_b9, s16_rc, &
s17_a1, s17_a10, s17_a11, s17_a12, s17_a13, s17_a14, s17_a15, s17_a16, s17_a17, s17_a2, &
s17_a3, s17_a4, s17_a5, s17_a6, s17_a7, s17_a8, s17_a9, s17_b1, s17_b10, s17_b11, s17_b12, &
s17_b13, s17_b14, s17_b15, s17_b16, s17_b17, s17_b2, s17_b3, s17_b4, s17_b5, s17_b6, &
s17_b7, s17_b8, s17_b9, s17_rc, s18_a1, s18_a10, s18_a11, s18_a12, s18_a13, s18_a14, &
s18_a15, s18_a16, s18_a17, s18_a18, s18_a2, s18_a3, s18_a4, s18_a5, s18_a6, s18_a7, &
s18_a8, s18_a9, s18_b1, s18_b10, s18_b11, s18_b12, s18_b13, s18_b14, s18_b15, s18_b16, &
s18_b17, s18_b18, s18_b2, s18_b3, s18_b4, s18_b5, s18_b6, s18_b7, s18_b8, s18_b9, s18_rc, &
s2_a1, s2_a2, s2_b1, s2_b2, s2_rc, s3_a1, s3_a2, s3_a3, s3_b1, s3_b2, s3_b3, s3_rc, s4_a1, &
s4_a2, s4_a3, s4_a4, s4_b1, s4_b2, s4_b3, s4_b4, s4_rc, s5_a1, s5_a2, s5_a3, s5_a4, s5_a5, &
s5_b1, s5_b2, s5_b3, s5_b4, s5_b5, s5_rc, s6_a1, s6_a2, s6_a3, s6_a4, s6_a5, s6_a6, s6_b1, &
s6_b2, s6_b3, s6_b4, s6_b5, s6_b6, s6_rc, s7_a1, s7_a2, s7_a3, s7_a4, s7_a5, s7_a6, s7_a7, &
s7_b1, s7_b2, s7_b3, s7_b4, s7_b5, s7_b6, s7_b7, s7_rc, s8_a1, s8_a2, s8_a3, s8_a4, s8_a5, &
s8_a6, s8_a7, s8_a8, s8_b1, s8_b2, s8_b3, s8_b4, s8_b5, s8_b6, s8_b7, s8_b8, s8_rc, s9_a1, &
s9_a2, s9_a3, s9_a4, s9_a5, s9_a6, s9_a7, s9_a8, s9_a9, s9_b1, s9_b2, s9_b3, s9_b4, s9_b5, &
s9_b6, s9_b7, s9_b8, s9_b9, s9_rc
USE qmmm_gaussian_types, ONLY: qmmm_gaussian_p_type
USE string_utilities, ONLY: uppercase
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qmmm_gaussian_input'
PUBLIC :: read_mm_potential, &
set_mm_potential_swave, &
set_mm_potential_erf
!***
CONTAINS
! **************************************************************************************************
!> \brief read MM_POTENTIAL file
!> \param para_env ...
!> \param qmmm_gaussian_fns ...
!> \param compatibility ...
!> \param qmmm_section ...
!> \par History
!> 06.2004 created [tlaino]
!> \author Teodoro Laino
! **************************************************************************************************
SUBROUTINE read_mm_potential(para_env, qmmm_gaussian_fns, &
compatibility, qmmm_section)
TYPE(mp_para_env_type), POINTER :: para_env
TYPE(qmmm_gaussian_p_type), DIMENSION(:), POINTER :: qmmm_gaussian_fns
LOGICAL, INTENT(IN) :: compatibility
TYPE(section_vals_type), POINTER :: qmmm_section
CHARACTER(LEN=240) :: line
CHARACTER(LEN=default_string_length) :: Ftarget, mm_potential_file_name, Units
INTEGER :: IRad, istart, Ival, j, Nog, Nval, &
output_unit
LOGICAL :: Found, Found_Radius
REAL(KIND=dp) :: fconv, my_radius, Radius
TYPE(cp_parser_type) :: parser
output_unit = cp_logger_get_default_io_unit()
Nval = SIZE(qmmm_gaussian_fns)
Ival = 0
CALL section_vals_val_get(qmmm_section, "MM_POTENTIAL_FILE_NAME", &
c_val=mm_potential_file_name)
CALL parser_create(parser, mm_potential_file_name, para_env=para_env)
search_loop: DO
Ftarget = "&MM_FIT_POT"
IF (Ival .EQ. Nval) EXIT search_loop
CALL parser_search_string(parser, Ftarget, .TRUE., found, line)
IF (Found) THEN
!
! Structure example of the MM fit potential file:
!
! &MM_FIT_POT
! RADIUS 0.4 Angstrom
! 7
! 0.223396 0.811453 Bohr
! 0.306814 1.01988 Bohr
! 0.254879 1.37404 Bohr
! 0.188293 1.87929 Bohr
! 0.136391 2.56745 Bohr
! 0.100305 3.50033 Bohr
! 0.0790169 4.82046 Bohr
! &END
!
CALL parser_get_object(parser, Ftarget, newline=.TRUE.)
CPASSERT(TRIM(Ftarget) == "RADIUS")
CALL parser_get_object(parser, radius)
CALL parser_get_object(parser, units)
CALL uppercase(units)
fconv = 1.0_dp
IF (TRIM(units) .EQ. "ANGSTROM") fconv = bohr
Found_Radius = .FALSE.
radius = radius*fconv
Radius_Loop: DO J = 1, SIZE(qmmm_gaussian_fns)
IF (ABS(radius - qmmm_gaussian_fns(J)%pgf%Elp_Radius) .LT. EPSILON(0.0_dp)) THEN
Found_Radius = .TRUE.
EXIT Radius_Loop
END IF
END DO Radius_Loop
IF (.NOT. Found_Radius) THEN
CYCLE search_loop
END IF
Ival = Ival + 1
IRad = J
! Read Rmin, Rmax
CALL parser_get_object(parser, qmmm_gaussian_fns(J)%pgf%Number_of_Gaussians, newline=.TRUE.)
! Allocate Vectors
istart = 1
IF (compatibility) THEN
qmmm_gaussian_fns(J)%pgf%Number_of_Gaussians = qmmm_gaussian_fns(J)%pgf%Number_of_Gaussians + 1
istart = 2
END IF
NOG = qmmm_gaussian_fns(IRad)%pgf%Number_of_Gaussians
ALLOCATE (qmmm_gaussian_fns(IRad)%pgf%Ak(NOG))
ALLOCATE (qmmm_gaussian_fns(IRad)%pgf%Gk(NOG))
IF (compatibility) THEN
my_radius = qmmm_gaussian_fns(J)%pgf%Elp_Radius_corr
qmmm_gaussian_fns(IRad)%pgf%Ak(1) = 1.0_dp/radius - 2.0_dp/(rootpi*radius)
qmmm_gaussian_fns(IRad)%pgf%Gk(1) = my_radius
END IF
DO J = istart, qmmm_gaussian_fns(IRad)%pgf%Number_of_Gaussians
CALL parser_get_object(parser, qmmm_gaussian_fns(IRad)%pgf%Ak(J), newline=.TRUE.)
CALL parser_get_object(parser, qmmm_gaussian_fns(IRad)%pgf%Gk(J))
CALL parser_get_object(parser, units)
CALL uppercase(units)
fconv = 1.0_dp
IF (TRIM(units) .EQ. "ANGSTROM") fconv = bohr
qmmm_gaussian_fns(IRad)%pgf%Ak(J) = qmmm_gaussian_fns(IRad)%pgf%Ak(J)*fconv
qmmm_gaussian_fns(IRad)%pgf%Gk(J) = qmmm_gaussian_fns(IRad)%pgf%Gk(J)*fconv
END DO
ELSE
! *** Stop program, if the end of file is reached ***
IF (output_unit > 0) WRITE (output_unit, '(A,F12.6,A)') "Discrepancies in Radius: ", Radius, " definition."
CPABORT("Radius Value not found in MM_POTENTIAL file")
END IF
END DO search_loop
CALL parser_release(parser)
END SUBROUTINE read_mm_potential
! **************************************************************************************************
!> \brief set the GEEP information for Erf(r/rc)/r
!> \param qmmm_gaussian_fns ...
!> \param compatibility ...
!> \param num_geep_gauss ...
!> \par History
!> 07.2005 created [tlaino]
!> \author Teodoro Laino
! **************************************************************************************************
SUBROUTINE set_mm_potential_erf(qmmm_gaussian_fns, &
compatibility, num_geep_gauss)
TYPE(qmmm_gaussian_p_type), DIMENSION(:), POINTER :: qmmm_gaussian_fns
LOGICAL, INTENT(IN) :: compatibility
INTEGER, INTENT(IN) :: num_geep_gauss
INTEGER :: IRad, istart, Nog, Nval
REAL(KIND=dp) :: my_radius, radius, rc
Nval = SIZE(qmmm_gaussian_fns)
DO IRad = 1, Nval
qmmm_gaussian_fns(IRad)%pgf%Number_of_Gaussians = num_geep_gauss
radius = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius
istart = 0
! Allocate Vectors
IF (compatibility) THEN
qmmm_gaussian_fns(IRad)%pgf%Number_of_Gaussians = qmmm_gaussian_fns(IRad)%pgf%Number_of_Gaussians + 1
istart = 1
END IF
SELECT CASE (num_geep_gauss)
CASE (2)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius/(g2_rc*bohr)
CASE (3)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius/(g3_rc*bohr)
CASE (4)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius/(g4_rc*bohr)
CASE (5)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius/(g5_rc*bohr)
CASE (6)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius/(g6_rc*bohr)
CASE (7)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius/(g7_rc*bohr)
CASE (8)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius/(g8_rc*bohr)
CASE (9)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius/(g9_rc*bohr)
CASE (10)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius/(g10_rc*bohr)
CASE (11)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius/(g11_rc*bohr)
CASE (12)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius/(g12_rc*bohr)
CASE (13)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius/(g13_rc*bohr)
CASE (14)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius/(g14_rc*bohr)
CASE (15)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius/(g15_rc*bohr)
CASE (16)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius/(g16_rc*bohr)
CASE (17)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius/(g16_rc*bohr)
CASE (18)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius/(g16_rc*bohr)
END SELECT
NOG = qmmm_gaussian_fns(IRad)%pgf%Number_of_Gaussians
ALLOCATE (qmmm_gaussian_fns(IRad)%pgf%Ak(NOG))
ALLOCATE (qmmm_gaussian_fns(IRad)%pgf%Gk(NOG))
IF (compatibility) THEN
my_radius = qmmm_gaussian_fns(IRad)%pgf%Elp_Radius_corr
qmmm_gaussian_fns(IRad)%pgf%Ak(1) = 1.0_dp/radius - 2.0_dp/(rootpi*radius)
qmmm_gaussian_fns(IRad)%pgf%Gk(1) = my_radius
END IF
SELECT CASE (num_geep_gauss)
CASE (2)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 1) = g2_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 1) = g2_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 2) = g2_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 2) = g2_b2
CASE (3)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 1) = g3_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 1) = g3_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 2) = g3_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 2) = g3_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 3) = g3_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 3) = g3_b3
CASE (4)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 1) = g4_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 1) = g4_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 2) = g4_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 2) = g4_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 3) = g4_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 3) = g4_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 4) = g4_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 4) = g4_b4
CASE (5)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 1) = g5_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 1) = g5_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 2) = g5_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 2) = g5_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 3) = g5_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 3) = g5_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 4) = g5_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 4) = g5_b4
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 5) = g5_a5
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 5) = g5_b5
CASE (6)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 1) = g6_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 1) = g6_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 2) = g6_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 2) = g6_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 3) = g6_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 3) = g6_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 4) = g6_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 4) = g6_b4
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 5) = g6_a5
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 5) = g6_b5
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 6) = g6_a6
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 6) = g6_b6
CASE (7)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 1) = g7_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 1) = g7_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 2) = g7_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 2) = g7_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 3) = g7_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 3) = g7_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 4) = g7_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 4) = g7_b4
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 5) = g7_a5
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 5) = g7_b5
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 6) = g7_a6
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 6) = g7_b6
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 7) = g7_a7
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 7) = g7_b7
CASE (8)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 1) = g8_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 1) = g8_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 2) = g8_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 2) = g8_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 3) = g8_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 3) = g8_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 4) = g8_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 4) = g8_b4
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 5) = g8_a5
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 5) = g8_b5
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 6) = g8_a6
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 6) = g8_b6
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 7) = g8_a7
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 7) = g8_b7
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 8) = g8_a8
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 8) = g8_b8
CASE (9)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 1) = g9_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 1) = g9_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 2) = g9_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 2) = g9_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 3) = g9_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 3) = g9_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 4) = g9_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 4) = g9_b4
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 5) = g9_a5
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 5) = g9_b5
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 6) = g9_a6
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 6) = g9_b6
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 7) = g9_a7
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 7) = g9_b7
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 8) = g9_a8
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 8) = g9_b8
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 9) = g9_a9
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 9) = g9_b9
CASE (10)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 1) = g10_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 1) = g10_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 2) = g10_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 2) = g10_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 3) = g10_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 3) = g10_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 4) = g10_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 4) = g10_b4
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 5) = g10_a5
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 5) = g10_b5
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 6) = g10_a6
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 6) = g10_b6
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 7) = g10_a7
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 7) = g10_b7
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 8) = g10_a8
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 8) = g10_b8
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 9) = g10_a9
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 9) = g10_b9
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 10) = g10_a10
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 10) = g10_b10
CASE (11)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 1) = g11_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 1) = g11_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 2) = g11_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 2) = g11_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 3) = g11_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 3) = g11_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 4) = g11_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 4) = g11_b4
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 5) = g11_a5
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 5) = g11_b5
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 6) = g11_a6
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 6) = g11_b6
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 7) = g11_a7
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 7) = g11_b7
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 8) = g11_a8
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 8) = g11_b8
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 9) = g11_a9
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 9) = g11_b9
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 10) = g11_a10
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 10) = g11_b10
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 11) = g11_a11
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 11) = g11_b11
CASE (12)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 1) = g12_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 1) = g12_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 2) = g12_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 2) = g12_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 3) = g12_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 3) = g12_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 4) = g12_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 4) = g12_b4
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 5) = g12_a5
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 5) = g12_b5
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 6) = g12_a6
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 6) = g12_b6
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 7) = g12_a7
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 7) = g12_b7
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 8) = g12_a8
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 8) = g12_b8
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 9) = g12_a9
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 9) = g12_b9
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 10) = g12_a10
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 10) = g12_b10
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 11) = g12_a11
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 11) = g12_b11
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 12) = g12_a12
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 12) = g12_b12
CASE (13)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 1) = g13_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 1) = g13_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 2) = g13_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 2) = g13_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 3) = g13_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 3) = g13_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 4) = g13_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 4) = g13_b4
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 5) = g13_a5
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 5) = g13_b5
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 6) = g13_a6
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 6) = g13_b6
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 7) = g13_a7
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 7) = g13_b7
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 8) = g13_a8
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 8) = g13_b8
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 9) = g13_a9
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 9) = g13_b9
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 10) = g13_a10
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 10) = g13_b10
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 11) = g13_a11
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 11) = g13_b11
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 12) = g13_a12
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 12) = g13_b12
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 13) = g13_a13
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 13) = g13_b13
CASE (14)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 1) = g14_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 1) = g14_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 2) = g14_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 2) = g14_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 3) = g14_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 3) = g14_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 4) = g14_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 4) = g14_b4
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 5) = g14_a5
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 5) = g14_b5
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 6) = g14_a6
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 6) = g14_b6
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 7) = g14_a7
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 7) = g14_b7
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 8) = g14_a8
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 8) = g14_b8
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 9) = g14_a9
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 9) = g14_b9
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 10) = g14_a10
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 10) = g14_b10
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 11) = g14_a11
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 11) = g14_b11
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 12) = g14_a12
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 12) = g14_b12
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 13) = g14_a13
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 13) = g14_b13
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 14) = g14_a14
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 14) = g14_b14
CASE (15)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 1) = g15_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 1) = g15_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 2) = g15_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 2) = g15_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 3) = g15_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 3) = g15_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 4) = g15_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 4) = g15_b4
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 5) = g15_a5
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 5) = g15_b5
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 6) = g15_a6
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 6) = g15_b6
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 7) = g15_a7
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 7) = g15_b7
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 8) = g15_a8
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 8) = g15_b8
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 9) = g15_a9
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 9) = g15_b9
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 10) = g15_a10
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 10) = g15_b10
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 11) = g15_a11
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 11) = g15_b11
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 12) = g15_a12
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 12) = g15_b12
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 13) = g15_a13
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 13) = g15_b13
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 14) = g15_a14
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 14) = g15_b14
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 15) = g15_a15
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 15) = g15_b15
CASE (16)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 1) = g16_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 1) = g16_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 2) = g16_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 2) = g16_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 3) = g16_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 3) = g16_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 4) = g16_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 4) = g16_b4
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 5) = g16_a5
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 5) = g16_b5
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 6) = g16_a6
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 6) = g16_b6
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 7) = g16_a7
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 7) = g16_b7
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 8) = g16_a8
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 8) = g16_b8
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 9) = g16_a9
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 9) = g16_b9
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 10) = g16_a10
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 10) = g16_b10
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 11) = g16_a11
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 11) = g16_b11
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 12) = g16_a12
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 12) = g16_b12
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 13) = g16_a13
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 13) = g16_b13
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 14) = g16_a14
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 14) = g16_b14
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 15) = g16_a15
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 15) = g16_b15
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 16) = g16_a16
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 16) = g16_b16
CASE (17)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 1) = g17_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 1) = g17_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 2) = g17_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 2) = g17_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 3) = g17_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 3) = g17_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 4) = g17_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 4) = g17_b4
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 5) = g17_a5
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 5) = g17_b5
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 6) = g17_a6
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 6) = g17_b6
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 7) = g17_a7
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 7) = g17_b7
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 8) = g17_a8
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 8) = g17_b8
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 9) = g17_a9
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 9) = g17_b9
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 10) = g17_a10
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 10) = g17_b10
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 11) = g17_a11
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 11) = g17_b11
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 12) = g17_a12
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 12) = g17_b12
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 13) = g17_a13
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 13) = g17_b13
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 14) = g17_a14
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 14) = g17_b14
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 15) = g17_a15
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 15) = g17_b15
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 16) = g17_a16
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 16) = g17_b16
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 17) = g17_a17
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 17) = g17_b17
CASE (18)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 1) = g18_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 1) = g18_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 2) = g18_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 2) = g18_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 3) = g18_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 3) = g18_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 4) = g18_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 4) = g18_b4
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 5) = g18_a5
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 5) = g18_b5
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 6) = g18_a6
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 6) = g18_b6
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 7) = g18_a7
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 7) = g18_b7
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 8) = g18_a8
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 8) = g18_b8
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 9) = g18_a9
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 9) = g18_b9
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 10) = g18_a10
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 10) = g18_b10
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 11) = g18_a11
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 11) = g18_b11
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 12) = g18_a12
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 12) = g18_b12
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 13) = g18_a13
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 13) = g18_b13
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 14) = g18_a14
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 14) = g18_b14
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 15) = g18_a15
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 15) = g18_b15
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 16) = g18_a16
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 16) = g18_b16
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 17) = g18_a17
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 17) = g18_b17
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 18) = g18_a18
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 18) = g18_b18
END SELECT
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 1:) = qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 1:)/rc
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 1:) = qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 1:)*rc
END DO
END SUBROUTINE set_mm_potential_erf
! **************************************************************************************************
!> \brief set the GEEP information for the S-WAVE expansion
!> \param qmmm_gaussian_fns ...
!> \param num_geep_gauss ...
!> \par History
!> 02.2007 created [tlaino]
!> \author Teodoro Laino
! **************************************************************************************************
SUBROUTINE set_mm_potential_swave(qmmm_gaussian_fns, &
num_geep_gauss)
TYPE(qmmm_gaussian_p_type), DIMENSION(:), POINTER :: qmmm_gaussian_fns
INTEGER, INTENT(IN) :: num_geep_gauss
INTEGER :: IRad, istart, Nog, Nval
REAL(KIND=dp) :: radius, rc
Nval = SIZE(qmmm_gaussian_fns)
DO IRad = 1, Nval
qmmm_gaussian_fns(IRad)%pgf%Number_of_Gaussians = num_geep_gauss
radius = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius
istart = 0
! Allocate Vectors
SELECT CASE (num_geep_gauss)
CASE (2)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius/(s2_rc*bohr)
CASE (3)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius/(s3_rc*bohr)
CASE (4)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius/(s4_rc*bohr)
CASE (5)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius/(s5_rc*bohr)
CASE (6)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius/(s6_rc*bohr)
CASE (7)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius/(s7_rc*bohr)
CASE (8)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius/(s8_rc*bohr)
CASE (9)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius/(s9_rc*bohr)
CASE (10)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius/(s10_rc*bohr)
CASE (11)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius/(s11_rc*bohr)
CASE (12)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius/(s12_rc*bohr)
CASE (13)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius/(s13_rc*bohr)
CASE (14)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius/(s14_rc*bohr)
CASE (15)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius/(s15_rc*bohr)
CASE (16)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius/(s16_rc*bohr)
CASE (17)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius/(s17_rc*bohr)
CASE (18)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius/(s18_rc*bohr)
END SELECT
NOG = qmmm_gaussian_fns(IRad)%pgf%Number_of_Gaussians
ALLOCATE (qmmm_gaussian_fns(IRad)%pgf%Ak(NOG))
ALLOCATE (qmmm_gaussian_fns(IRad)%pgf%Gk(NOG))
SELECT CASE (num_geep_gauss)
CASE (2)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 1) = s2_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 1) = s2_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 2) = s2_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 2) = s2_b2
CASE (3)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 1) = s3_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 1) = s3_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 2) = s3_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 2) = s3_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 3) = s3_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 3) = s3_b3
CASE (4)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 1) = s4_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 1) = s4_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 2) = s4_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 2) = s4_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 3) = s4_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 3) = s4_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 4) = s4_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 4) = s4_b4
CASE (5)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 1) = s5_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 1) = s5_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 2) = s5_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 2) = s5_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 3) = s5_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 3) = s5_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 4) = s5_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 4) = s5_b4
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 5) = s5_a5
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 5) = s5_b5
CASE (6)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 1) = s6_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 1) = s6_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 2) = s6_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 2) = s6_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 3) = s6_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 3) = s6_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 4) = s6_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 4) = s6_b4
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 5) = s6_a5
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 5) = s6_b5
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 6) = s6_a6
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 6) = s6_b6
CASE (7)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 1) = s7_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 1) = s7_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 2) = s7_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 2) = s7_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 3) = s7_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 3) = s7_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 4) = s7_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 4) = s7_b4
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 5) = s7_a5
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 5) = s7_b5
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 6) = s7_a6
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 6) = s7_b6
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 7) = s7_a7
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 7) = s7_b7
CASE (8)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 1) = s8_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 1) = s8_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 2) = s8_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 2) = s8_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 3) = s8_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 3) = s8_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 4) = s8_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 4) = s8_b4
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 5) = s8_a5
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 5) = s8_b5
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 6) = s8_a6
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 6) = s8_b6
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 7) = s8_a7
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 7) = s8_b7
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 8) = s8_a8
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 8) = s8_b8
CASE (9)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 1) = s9_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 1) = s9_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 2) = s9_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 2) = s9_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 3) = s9_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 3) = s9_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 4) = s9_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 4) = s9_b4
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 5) = s9_a5
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 5) = s9_b5
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 6) = s9_a6
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 6) = s9_b6
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 7) = s9_a7
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 7) = s9_b7
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 8) = s9_a8
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 8) = s9_b8
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 9) = s9_a9
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 9) = s9_b9
CASE (10)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 1) = s10_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 1) = s10_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 2) = s10_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 2) = s10_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 3) = s10_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 3) = s10_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 4) = s10_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 4) = s10_b4
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 5) = s10_a5
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 5) = s10_b5
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 6) = s10_a6
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 6) = s10_b6
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 7) = s10_a7
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 7) = s10_b7
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 8) = s10_a8
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 8) = s10_b8
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 9) = s10_a9
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 9) = s10_b9
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 10) = s10_a10
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 10) = s10_b10
CASE (11)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 1) = s11_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 1) = s11_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 2) = s11_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 2) = s11_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 3) = s11_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 3) = s11_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 4) = s11_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 4) = s11_b4
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 5) = s11_a5
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 5) = s11_b5
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 6) = s11_a6
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 6) = s11_b6
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 7) = s11_a7
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 7) = s11_b7
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 8) = s11_a8
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 8) = s11_b8
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 9) = s11_a9
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 9) = s11_b9
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 10) = s11_a10
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 10) = s11_b10
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 11) = s11_a11
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 11) = s11_b11
CASE (12)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 1) = s12_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 1) = s12_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 2) = s12_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 2) = s12_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 3) = s12_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 3) = s12_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 4) = s12_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 4) = s12_b4
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 5) = s12_a5
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 5) = s12_b5
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 6) = s12_a6
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 6) = s12_b6
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 7) = s12_a7
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 7) = s12_b7
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 8) = s12_a8
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 8) = s12_b8
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 9) = s12_a9
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 9) = s12_b9
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 10) = s12_a10
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 10) = s12_b10
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 11) = s12_a11
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 11) = s12_b11
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 12) = s12_a12
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 12) = s12_b12
CASE (13)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 1) = s13_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 1) = s13_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 2) = s13_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 2) = s13_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 3) = s13_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 3) = s13_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 4) = s13_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 4) = s13_b4
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 5) = s13_a5
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 5) = s13_b5
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 6) = s13_a6
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 6) = s13_b6
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 7) = s13_a7
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 7) = s13_b7
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 8) = s13_a8
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 8) = s13_b8
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 9) = s13_a9
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 9) = s13_b9
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 10) = s13_a10
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 10) = s13_b10
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 11) = s13_a11
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 11) = s13_b11
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 12) = s13_a12
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 12) = s13_b12
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 13) = s13_a13
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 13) = s13_b13
CASE (14)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 1) = s14_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 1) = s14_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 2) = s14_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 2) = s14_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 3) = s14_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 3) = s14_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 4) = s14_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 4) = s14_b4
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 5) = s14_a5
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 5) = s14_b5
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 6) = s14_a6
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 6) = s14_b6
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 7) = s14_a7
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 7) = s14_b7
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 8) = s14_a8
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 8) = s14_b8
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 9) = s14_a9
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 9) = s14_b9
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 10) = s14_a10
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 10) = s14_b10
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 11) = s14_a11
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 11) = s14_b11
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 12) = s14_a12
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 12) = s14_b12
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 13) = s14_a13
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 13) = s14_b13
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 14) = s14_a14
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 14) = s14_b14
CASE (15)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 1) = s15_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 1) = s15_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 2) = s15_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 2) = s15_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 3) = s15_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 3) = s15_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 4) = s15_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 4) = s15_b4
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 5) = s15_a5
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 5) = s15_b5
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 6) = s15_a6
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 6) = s15_b6
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 7) = s15_a7
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 7) = s15_b7
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 8) = s15_a8
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 8) = s15_b8
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 9) = s15_a9
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 9) = s15_b9
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 10) = s15_a10
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 10) = s15_b10
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 11) = s15_a11
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 11) = s15_b11
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 12) = s15_a12
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 12) = s15_b12
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 13) = s15_a13
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 13) = s15_b13
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 14) = s15_a14
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 14) = s15_b14
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 15) = s15_a15
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 15) = s15_b15
CASE (16)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 1) = s16_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 1) = s16_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 2) = s16_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 2) = s16_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 3) = s16_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 3) = s16_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 4) = s16_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 4) = s16_b4
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 5) = s16_a5
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 5) = s16_b5
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 6) = s16_a6
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 6) = s16_b6
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 7) = s16_a7
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 7) = s16_b7
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 8) = s16_a8
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 8) = s16_b8
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 9) = s16_a9
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 9) = s16_b9
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 10) = s16_a10
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 10) = s16_b10
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 11) = s16_a11
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 11) = s16_b11
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 12) = s16_a12
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 12) = s16_b12
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 13) = s16_a13
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 13) = s16_b13
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 14) = s16_a14
qmmm_gaussian_fns(IRad)%pgf%Gk(istart + 14) = s16_b14
qmmm_gaussian_fns(IRad)%pgf%Ak(istart + 15) = s16_a15