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
1001
1002
1003
1004
1005
1006
1007
1008
1009
1010
1011
1012
1013
1014
1015
1016
1017
1018
1019
1020
1021
1022
1023
1024
1025
1026
1027
1028
1029
1030
1031
1032
1033
1034
1035
1036
1037
1038
1039
1040
1041
1042
1043
1044
1045
1046
1047
1048
1049
1050
1051
1052
1053
1054
1055
1056
1057
1058
1059
1060
1061
1062
1063
1064
1065
1066
1067
1068
1069
1070
1071
1072
1073
1074
1075
1076
1077
1078
1079
1080
1081
1082
1083
1084
1085
1086
1087
1088
1089
1090
1091
1092
1093
1094
1095
1096
1097
1098
1099
1100
1101
1102
1103
1104
1105
1106
1107
1108
1109
1110
1111
1112
1113
1114
1115
1116
1117
1118
1119
1120
1121
1122
1123
1124
1125
1126
1127
1128
1129
1130
1131
1132
1133
1134
1135
1136
1137
1138
1139
1140
1141
1142
1143
1144
1145
1146
1147
1148
1149
1150
1151
1152
1153
1154
1155
1156
1157
1158
1159
1160
1161
1162
1163
1164
1165
1166
1167
1168
1169
1170
1171
1172
1173
1174
1175
1176
1177
1178
1179
1180
1181
1182
1183
1184
1185
1186
1187
1188
1189
1190
1191
1192
1193
1194
1195
1196
1197
1198
1199
1200
1201
1202
1203
1204
1205
1206
1207
1208
1209
1210
1211
1212
1213
1214
1215
1216
1217
1218
1219
1220
1221
1222
1223
1224
1225
1226
1227
1228
1229
1230
1231
1232
1233
1234
1235
1236
1237
1238
1239
1240
1241
1242
1243
1244
1245
1246
1247
1248
1249
|
C Copyright (c) 2003-2010 University of Florida
C
C This program is free software; you can redistribute it and/or modify
C it under the terms of the GNU General Public License as published by
C the Free Software Foundation; either version 2 of the License, or
C (at your option) any later version.
C This program is distributed in the hope that it will be useful,
C but WITHOUT ANY WARRANTY; without even the implied warranty of
C MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
C GNU General Public License for more details.
C The GNU General Public License is included in this distribution
C in the file COPYRIGHT.
SUBROUTINE ERD__SET_DERV_ABCD
+
+ ( NCGTO1,NCGTO2,NCGTO3,NCGTO4,
+ NPGTO1,NPGTO2,NPGTO3,NPGTO4,
+ SHELL1,SHELL2,SHELL3,SHELL4,
+ X1,Y1,Z1,X2,Y2,Z2,X3,Y3,Z3,X4,Y4,Z4,
+ EXP1,EXP2,EXP3,EXP4,
+ CC1,CC2,CC3,CC4,
+ DER1X,DER1Y,DER1Z,
+ DER2X,DER2Y,DER2Z,
+ DER3X,DER3Y,DER3Z,
+ DER4X,DER4Y,DER4Z,
+ SPHERIC,
+
+ NCGTOA,NCGTOB,NCGTOC,NCGTOD,
+ NPGTOA,NPGTOB,NPGTOC,NPGTOD,
+ SHELLA,SHELLB,SHELLC,SHELLD,
+ SHELLP,SHELLQ,SHELLT,
+ MXSHELL,
+ XA,YA,ZA,XB,YB,ZB,XC,YC,ZC,XD,YD,ZD,
+ NDERX,NDERY,NDERZ,
+ DERAX,DERAY,DERAZ,
+ DERBX,DERBY,DERBZ,
+ DERCX,DERCY,DERCZ,
+ DERDX,DERDY,DERDZ,
+ DERPX,DERPY,DERPZ,
+ DERQX,DERQY,DERQZ,
+ DIFFA,DIFFB,DIFFC,DIFFD,
+ DIFFX,DIFFY,DIFFZ,
+ CENEQS,
+ NZSHELL,NZNXYZ,
+ PRIMTYP,ANGMTYP,
+ ATOMAB,ATOMCD,
+ EQUALAB,EQUALCD,
+ ABX,ABY,ABZ,CDX,CDY,CDZ,
+ NABCOOR,
+ RNABSQ,RNCDSQ,
+ SPNORM,
+ NXYZET,NXYZP,NXYZBRA,NXYZT,
+ NXYZA,NXYZB,NXYZC,NXYZD,
+ NRYA,NRYB,NRYC,NRYD,
+ INDEXA,INDEXB,INDEXC,INDEXD,
+ SWAP12,SWAP34,SWAPRS,SWAPTU,TR1234,
+ LEXPA,LEXPB,LEXPC,LEXPD,
+ LCCA,LCCB,LCCC,LCCD,
+ LCCSEGA,LCCSEGB,LCCSEGC,LCCSEGD,
+ NXYZHRR,NCOLHRR,NROTHRR,
+ EMPTY )
+
C------------------------------------------------------------------------
C OPERATION : ERD__SET_DERV_ABCD
C MODULE : ELECTRON REPULSION INTEGRALS DIRECT
C MODULE-ID : ERD
C SUBROUTINES : none
C DESCRIPTION : This routine handles the logistics on how to evaluate
C the (12|34) derivative integral batch in the most
C efficient way. It performs the label map:
C
C (12|34) --> (AB|CD)
C
C and returns some additional data of crucial importance
C for evaluation of the (AB|CD) derivative integrals.
C
C The freedom in making the internal association 1,2,3,4
C -> A,B,C,D follows from the 8-fold permutational
C symmetry of the derivative integrals in (12|34):
C
C (12|34) = (21|34) = (12|43) = (21|43) =
C (34|12) = (43|12) = (34|21) = (43|21)
C
C where the first line has only 12 -> 21 and 34 -> 43
C switches and the second line is obtained from the
C first by bra <-> ket transpositions. Note, that this
C 8-fold permutational symmetry only holds as long
C as we permute the differential operators with it.
C
C The type of switch to be applied is governed by
C the following rules:
C
C 1) The final A,B,C,D shell labels should obey
C the relations A>=B and C>=D, since this means
C the least amount of work (# of steps) for the
C HRR procedure, either at primitive or at
C contracted level. Notice here, that if the
C HRR is to be applied at the primitive level,
C then it will be done before! any derivations
C are performed on either A,B,C or D shells.
C Hence in that case the size of these shells
C must include the derivative operator sizes
C too when figuring out the relations A>=B and
C C>=D.
C
C 2) Whenever possible, try to apply the HRR at
C contracted level on the bra side. The HRR
C at contracted level can only be applied, if
C no differential operators are associated with
C the corresponding centers. Hence, if the
C differential operators are associated with
C only the bra in (12|34), then we interchange
C bra <-> ket, so that we can apply the HRR at
C contracted level to the undifferentiated side
C AB in (AB|CD).
C
C
C Input (x = 1,2,3 and 4):
C
C NCGTOx = # of contractions for csh x
C NPGTOx = # of primitives per contraction
C for csh x
C SHELLx = the shell type for csh x
C Xy,Yy,Zy = the x,y,z-coordinates for centers
C y = 1,2,3 and 4
C EXPx = primitive exponents for csh x
C CCx = contraction coeffs for csh x
C DERyp = the order of differentiation on
C centers y = 1,2,3,4 with respect
C to the p = x,y,z coordinates
C SPHERIC = is true, if spherical integrals
C are wanted, false if cartesian
C ones are wanted
C
C Output (x = A,B,C and D):
C
C NCGTOx = # of contractions for csh x
C NPGTOx = # of primitives per contraction
C for csh x
C SHELLx = the shell type for csh x
C SHELLy = the shell sums: y = P,Q,T =
C A+B,C+D,P+Q
C MXSHELL = the largest (maximum) shell type
C Xx,Yx,Zx = the x,y,z-coordinates for centers
C x = A,B,C and D
C NDERp = the total order of differentiation
C with respect to the p = x,y,z
C coordinates
C DERyp = the order of differentiation on
C centers y = A,B,C,D,P=A+B,Q=C+D
C with respect to the p = x,y,z
C coordinates
C DIFFy = is true, if differentiation will be
C performed on centers y = A,B,C,D
C involving the y = x,y,z coordinates
C CENEQS (I,J) = center equality indicator of size
C 4 x 4. The matrix is defined as
C follows: if the centers indexed by
C I and J are equal => value = 1,
C if not => value = 0. The indices
C correspond to the A,B,C,D ordering,
C i.e. 1st index -> A, 2nd -> B, etc
C NZSHELL (I) = the I-th nonzero shell type within
C the shell type center sequence
C A,B,C,D
C NZNXYZ (I) = the I-th # of cartesian monomials
C corresponding to the I-th nonzero
C shell in NZSHELL (I)
C PRIMTYP = character variable, indicating
C which type of primitives will
C be generated and contracted. Can
C be only 'E0CD' or 'ABCD'
C ANGMTYP = character variable, indicating
C the overall angular momentum type
C combination without observing
C the order. Can be only 'SSSS',
C 'SSSX','SSXX','SXXX' or 'XXXX',
C where the S-symbol indicates the
C presence of an s-shell and the
C X-symbol the presence of a shell
C >= p-shell
C ATOMxy = indicates, if atoms x and y are
C considered to be equal for the
C pairs xy = AB and CD
C EQUALxy = indicates, if csh x and csh y are
C considered to be equal for the
C pairs xy = AB and CD
C xxX,xxY,xxZ = the x,y,z-coordinate differences
C for centers xx = AB and CD
C NABCOOR = # of non-zero x,y,z-coordinate
C differences for centers A and B
C RNxxSQ = square of the magnitude of the
C distance between centers xx = AB
C and CD
C SPNORM = normalization factor due to
C presence of s- and p-type shells.
C For each s-type shell there is a
C factor of 1 and for each p-type
C shell a factor of 2
C NXYZET = sum of # of cartesian monomials
C for all shells in the range
C E = A,...,A+B
C NXYZP = # of cartesian monomials for the
C P = A + B shell
C NXYZBRA = total # of cartesian monomials
C for the bra side of the primitive
C derivative integral batch
C NXYZT = total # of cartesian monomials
C for the primitive derivative
C integral batch
C NXYZx = # of cartesian monomials for csh x
C NRYx = # of spherical functions for csh x
C INDEXx = index A,B,C,D -> 1,2,3,4 map
C SWAPxy = is .true. for xy = 12 and 34, if
C a swap 1 <-> 2 and 3 <-> 4 has
C been performed
C SWAPRS(TU) = is set .true. if the contraction
C order of the primitives pair AB(CD)
C will be performed in reverse order
C BA(DC) for efficiency reasons
C TR1234 = is .true., if a bra <-> ket
C transposition has been applied
C LEXPx = pointers to locate appropriate
C section of the exponent array
C corresponding to csh x
C LCCx = pointers to locate appropriate
C section of the contraction coeff
C array corresponding to csh x
C LCCSEGx = pointers to locate appropriate
C section of the lowest and highest
C primitive index array defining
C segmented contraction boundaries
C for csh x
C NXYZHRR = maximum dimension of monomial part
C after contraction of primitives.
C Takes into consideration eventual
C HRR at contracted level on E -> AB
C part and cartesian -> spherical
C transformations
C NCOLHRR = maximum # of HRR rotation matrix
C columns needed to generate the
C final HRR rotation matrix
C NROTHRR = maximum # of HRR rotation matrix
C elements needed to generate the
C final HRR rotation matrix
C EMPTY = logical flag, indicating if an
C empty batch of integrals is
C expected.
C
C
C AUTHOR : Norbert Flocke
C------------------------------------------------------------------------
C
C
C
C ...include files and declare variables.
C
C
IMPLICIT NONE
LOGICAL ALERT
LOGICAL ATOM12,ATOM13,ATOM14,ATOM23,ATOM24,ATOM34
LOGICAL ATOMIC,ATOMAB,ATOMCD
LOGICAL DIFF1,DIFF2,DIFF3,DIFF4
LOGICAL DIFFA,DIFFB,DIFFC,DIFFD
LOGICAL DIFFBRA,DIFFKET
LOGICAL DIFFX,DIFFY,DIFFZ
LOGICAL EMPTY
LOGICAL EQUAL12,EQUAL34
LOGICAL EQUALAB,EQUALCD
LOGICAL SAMEAB,SAMEAC,SAMEAD,SAMEBC,SAMEBD,SAMECD
LOGICAL SPHERIC
LOGICAL SWAP12,SWAP34,SWAPRS,SWAPTU,TR1234
LOGICAL SWAPX,SWAPY,SWAPZ
CHARACTER*4 ANGMTYP
CHARACTER*4 PRIMTYP
INTEGER ATOM1,ATOM2,ATOM3,ATOM4
INTEGER ATOMA,ATOMB,ATOMC,ATOMD
INTEGER DER1X,DER2X,DER3X,DER4X
INTEGER DER1Y,DER2Y,DER3Y,DER4Y
INTEGER DER1Z,DER2Z,DER3Z,DER4Z
INTEGER DERAX,DERBX,DERCX,DERDX
INTEGER DERAY,DERBY,DERCY,DERDY
INTEGER DERAZ,DERBZ,DERCZ,DERDZ
INTEGER DERPX,DERPY,DERPZ
INTEGER DERQX,DERQY,DERQZ
INTEGER I,J,M
INTEGER INDEXA,INDEXB,INDEXC,INDEXD
INTEGER LCCSEGA,LCCSEGB,LCCSEGC,LCCSEGD
INTEGER LCCA,LCCB,LCCC,LCCD
INTEGER LEXPA,LEXPB,LEXPC,LEXPD
INTEGER MXSHELL
INTEGER NABCOOR
INTEGER NCC1,NCC2,NCC3
INTEGER NCGTO1,NCGTO2,NCGTO3,NCGTO4
INTEGER NCGTOA,NCGTOB,NCGTOC,NCGTOD
INTEGER NDERX,NDERY,NDERZ
INTEGER NGH,NGHO
INTEGER NPGTO1,NPGTO2,NPGTO3,NPGTO4
INTEGER NPGTOA,NPGTOB,NPGTOC,NPGTOD
INTEGER NROW,NCOL,NROT
INTEGER NRY1,NRY2,NRY3,NRY4
INTEGER NRYA,NRYB,NRYC,NRYD
INTEGER NXYZ1,NXYZ2,NXYZ3,NXYZ4
INTEGER NXYZA,NXYZB,NXYZC,NXYZD
INTEGER NXYZET,NXYZP,NXYZBRA,NXYZT
INTEGER NXYZG,NXYZH,NXYZI,NXYZGO,NXYZHO
INTEGER NXYZHRR,NCOLHRR,NROTHRR
INTEGER SHELL1,SHELL2,SHELL3,SHELL4
INTEGER SHELLA,SHELLB,SHELLC,SHELLD
INTEGER SHELLG,SHELLH
INTEGER SHELLP,SHELLQ,SHELLT
INTEGER ADD (0:2)
INTEGER NZNXYZ (1:4)
INTEGER NZSHELL (1:4)
INTEGER CENEQS (1:4,1:4)
DOUBLE PRECISION ABX,ABY,ABZ,CDX,CDY,CDZ
DOUBLE PRECISION IVSUM1,IVSUM2,IVSUM3,IVSUM4
DOUBLE PRECISION RNABSQ,RNCDSQ
DOUBLE PRECISION SPNORM
DOUBLE PRECISION X1,Y1,Z1,X2,Y2,Z2,X3,Y3,Z3,X4,Y4,Z4
DOUBLE PRECISION XA,YA,ZA,XB,YB,ZB,XC,YC,ZC,XD,YD,ZD
DOUBLE PRECISION ZERO,HALF,ONE
DOUBLE PRECISION EXP1 (1:NPGTO1)
DOUBLE PRECISION EXP2 (1:NPGTO2)
DOUBLE PRECISION EXP3 (1:NPGTO3)
DOUBLE PRECISION EXP4 (1:NPGTO4)
DOUBLE PRECISION CC1 (1:NPGTO1,1:NCGTO1)
DOUBLE PRECISION CC2 (1:NPGTO2,1:NCGTO2)
DOUBLE PRECISION CC3 (1:NPGTO3,1:NCGTO3)
DOUBLE PRECISION CC4 (1:NPGTO4,1:NCGTO4)
DATA ADD /0,0,1/
PARAMETER (ZERO = 0.D0)
PARAMETER (HALF = 0.5D0)
PARAMETER (ONE = 1.D0)
C
C
C------------------------------------------------------------------------
C
C
C ...generate all 1,2,3,4 data. Decide as early as
C possible, if a zero batch of derivative integrals
C is expected.
C
C
EMPTY = .FALSE.
ATOM12 = (X1.EQ.X2) .AND. (Y1.EQ.Y2) .AND. (Z1.EQ.Z2)
ATOM23 = (X2.EQ.X3) .AND. (Y2.EQ.Y3) .AND. (Z2.EQ.Z3)
ATOM34 = (X3.EQ.X4) .AND. (Y3.EQ.Y4) .AND. (Z3.EQ.Z4)
ATOMIC = (ATOM12 .AND. ATOM34 .AND. ATOM23)
IF (ATOMIC) THEN
EMPTY = .TRUE.
RETURN
END IF
MXSHELL = MAX0 (SHELL1,SHELL2,SHELL3,SHELL4)
ATOM13 = (X1.EQ.X3) .AND. (Y1.EQ.Y3) .AND. (Z1.EQ.Z3)
ATOM14 = (X1.EQ.X4) .AND. (Y1.EQ.Y4) .AND. (Z1.EQ.Z4)
ATOM24 = (X2.EQ.X4) .AND. (Y2.EQ.Y4) .AND. (Z2.EQ.Z4)
ATOM1 = 1
ATOM2 = 2
ATOM3 = 3
ATOM4 = 4
IF (ATOM12) ATOM1 = ATOM2
IF (ATOM13) ATOM1 = ATOM3
IF (ATOM14) ATOM1 = ATOM4
IF (ATOM23) ATOM2 = ATOM3
IF (ATOM24) ATOM2 = ATOM4
IF (ATOM34) ATOM3 = ATOM4
C
C
C ...determine csh equality between center pairs 1,2
C and 3,4 in increasing order of complexity:
C
C centers -> shells -> exponents -> ctr coefficients
C
C
EQUAL12 = ATOM12
IF (EQUAL12) THEN
EQUAL12 = (SHELL1 .EQ. SHELL2)
+ .AND. (NPGTO1 .EQ. NPGTO2)
+ .AND. (NCGTO1 .EQ. NCGTO2)
IF (EQUAL12) THEN
DO 10 I = 1,NPGTO1
EQUAL12 = EQUAL12 .AND. (EXP1(I).EQ.EXP2(I))
10 CONTINUE
IF (EQUAL12) THEN
DO 12 J = 1,NCGTO1
IF (EQUAL12) THEN
DO 14 I = 1,NPGTO1
EQUAL12 = EQUAL12 .AND. (CC1(I,J).EQ.CC2(I,J))
14 CONTINUE
END IF
12 CONTINUE
END IF
END IF
END IF
EQUAL34 = ATOM34
IF (EQUAL34) THEN
EQUAL34 = (SHELL3 .EQ. SHELL4)
+ .AND. (NPGTO3 .EQ. NPGTO4)
+ .AND. (NCGTO3 .EQ. NCGTO4)
IF (EQUAL34) THEN
DO 30 I = 1,NPGTO3
EQUAL34 = EQUAL34 .AND. (EXP3(I).EQ.EXP4(I))
30 CONTINUE
IF (EQUAL34) THEN
DO 32 J = 1,NCGTO3
IF (EQUAL34) THEN
DO 34 I = 1,NPGTO3
EQUAL34 = EQUAL34 .AND. (CC3(I,J).EQ.CC4(I,J))
34 CONTINUE
END IF
32 CONTINUE
END IF
END IF
END IF
C
C
C ...set the cartesian and spherical dimensions. In case
C no spherical transformations are wanted, set the
C corresponding dimensions equal to the cartesian ones.
C
C
NXYZ1 = (SHELL1+1)*(SHELL1+2)/2
NXYZ2 = (SHELL2+1)*(SHELL2+2)/2
NXYZ3 = (SHELL3+1)*(SHELL3+2)/2
NXYZ4 = (SHELL4+1)*(SHELL4+2)/2
NRY1 = SHELL1 + SHELL1 + 1
NRY2 = SHELL2 + SHELL2 + 1
NRY3 = SHELL3 + SHELL3 + 1
NRY4 = SHELL4 + SHELL4 + 1
IF (.NOT.SPHERIC) THEN
NRY1 = NXYZ1
NRY2 = NXYZ2
NRY3 = NXYZ3
NRY4 = NXYZ4
END IF
C
C
C ...decide on the 1 <-> 2 and/or 3 <-> 4 swapping.
C Be careful to include the derivative operators!
C This is a bit trickey, since we have three possible
C situations due to the x,y,z components. The rule
C right now is to make the swapping, if at least
C two of the components are in favor to do so.
C
C
SWAPX = (SHELL1 + DER1X) .LT. (SHELL2 + DER2X)
SWAPY = (SHELL1 + DER1Y) .LT. (SHELL2 + DER2Y)
SWAPZ = (SHELL1 + DER1Z) .LT. (SHELL2 + DER2Z)
SWAP12 = (SWAPX .AND. SWAPY)
+ .OR. (SWAPX .AND. SWAPZ)
+ .OR. (SWAPY .AND. SWAPZ)
SWAPX = (SHELL3 + DER3X) .LT. (SHELL4 + DER4X)
SWAPY = (SHELL3 + DER3Y) .LT. (SHELL4 + DER4Y)
SWAPZ = (SHELL3 + DER3Z) .LT. (SHELL4 + DER4Z)
SWAP34 = (SWAPX .AND. SWAPY)
+ .OR. (SWAPX .AND. SWAPZ)
+ .OR. (SWAPY .AND. SWAPZ)
C
C
C ...analyze the situation (center location + coordinate
C type) of the derivative operators.
C
C
DIFFX = (DER1X + DER2X + DER3X + DER4X) .NE. 0
DIFFY = (DER1Y + DER2Y + DER3Y + DER4Y) .NE. 0
DIFFZ = (DER1Z + DER2Z + DER3Z + DER4Z) .NE. 0
DIFF1 = (DER1X + DER1Y + DER1Z) .NE. 0
DIFF2 = (DER2X + DER2Y + DER2Z) .NE. 0
DIFF3 = (DER3X + DER3Y + DER3Z) .NE. 0
DIFF4 = (DER4X + DER4Y + DER4Z) .NE. 0
DIFFBRA = DIFF1 .OR. DIFF2
DIFFKET = DIFF3 .OR. DIFF4
IF (DIFFBRA .AND. DIFFKET) THEN
PRIMTYP = 'ABCD'
TR1234 = .FALSE.
ELSE IF (DIFFBRA .AND. .NOT.DIFFKET) THEN
PRIMTYP = 'E0CD'
TR1234 = .TRUE.
ELSE IF (DIFFKET .AND. .NOT.DIFFBRA) THEN
PRIMTYP = 'E0CD'
TR1234 = .FALSE.
ELSE
WRITE (*,*) ' No differential operator! '
WRITE (*,*) ' DIFFBRA,DIFFKET = ',DIFFBRA,DIFFKET
WRITE (*,*) ' erd__set_derv_abcd '
STOP
END IF
C
C
C ...according to the previously gathered info, set the
C new A,B,C,D shells, # of primitives + contraction
C coeffs as well as pointers to the alpha exponents
C and contraction coefficients.
C
C
NCC1 = NPGTO1 * NCGTO1
NCC2 = NPGTO2 * NCGTO2
NCC3 = NPGTO3 * NCGTO3
IF (.NOT.TR1234) THEN
ATOMAB = ATOM12
ATOMCD = ATOM34
EQUALAB = EQUAL12
EQUALCD = EQUAL34
IF (.NOT.SWAP12) THEN
XA = X1
YA = Y1
ZA = Z1
XB = X2
YB = Y2
ZB = Z2
ATOMA = ATOM1
ATOMB = ATOM2
SHELLA = SHELL1
SHELLB = SHELL2
NPGTOA = NPGTO1
NPGTOB = NPGTO2
NCGTOA = NCGTO1
NCGTOB = NCGTO2
NXYZA = NXYZ1
NXYZB = NXYZ2
NRYA = NRY1
NRYB = NRY2
DIFFA = DIFF1
DIFFB = DIFF2
DERAX = DER1X
DERAY = DER1Y
DERAZ = DER1Z
DERBX = DER2X
DERBY = DER2Y
DERBZ = DER2Z
INDEXA = 1
INDEXB = 2
LEXPA = 1
LEXPB = LEXPA + NPGTO1
LCCA = 1
LCCB = LCCA + NCC1
LCCSEGA = 1
LCCSEGB = LCCSEGA + NCGTO1
ELSE
XA = X2
YA = Y2
ZA = Z2
XB = X1
YB = Y1
ZB = Z1
ATOMA = ATOM2
ATOMB = ATOM1
SHELLA = SHELL2
SHELLB = SHELL1
NPGTOA = NPGTO2
NPGTOB = NPGTO1
NCGTOA = NCGTO2
NCGTOB = NCGTO1
NXYZA = NXYZ2
NXYZB = NXYZ1
NRYA = NRY2
NRYB = NRY1
DIFFA = DIFF2
DIFFB = DIFF1
DERAX = DER2X
DERAY = DER2Y
DERAZ = DER2Z
DERBX = DER1X
DERBY = DER1Y
DERBZ = DER1Z
INDEXA = 2
INDEXB = 1
LEXPB = 1
LEXPA = LEXPB + NPGTO1
LCCB = 1
LCCA = LCCB + NCC1
LCCSEGB = 1
LCCSEGA = LCCSEGB + NCGTO1
END IF
IF (.NOT.SWAP34) THEN
XC = X3
YC = Y3
ZC = Z3
XD = X4
YD = Y4
ZD = Z4
ATOMC = ATOM3
ATOMD = ATOM4
SHELLC = SHELL3
SHELLD = SHELL4
NPGTOC = NPGTO3
NPGTOD = NPGTO4
NCGTOC = NCGTO3
NCGTOD = NCGTO4
NXYZC = NXYZ3
NXYZD = NXYZ4
NRYC = NRY3
NRYD = NRY4
DIFFC = DIFF3
DIFFD = DIFF4
DERCX = DER3X
DERCY = DER3Y
DERCZ = DER3Z
DERDX = DER4X
DERDY = DER4Y
DERDZ = DER4Z
INDEXC = 3
INDEXD = 4
LEXPC = 1 + NPGTO1 + NPGTO2
LEXPD = LEXPC + NPGTO3
LCCC = 1 + NCC1 + NCC2
LCCD = LCCC + NCC3
LCCSEGC = 1 + NCGTO1 + NCGTO2
LCCSEGD = LCCSEGC + NCGTO3
ELSE
XC = X4
YC = Y4
ZC = Z4
XD = X3
YD = Y3
ZD = Z3
ATOMC = ATOM4
ATOMD = ATOM3
SHELLC = SHELL4
SHELLD = SHELL3
NPGTOC = NPGTO4
NPGTOD = NPGTO3
NCGTOC = NCGTO4
NCGTOD = NCGTO3
NXYZC = NXYZ4
NXYZD = NXYZ3
NRYC = NRY4
NRYD = NRY3
DIFFC = DIFF4
DIFFD = DIFF3
DERCX = DER4X
DERCY = DER4Y
DERCZ = DER4Z
DERDX = DER3X
DERDY = DER3Y
DERDZ = DER3Z
INDEXC = 4
INDEXD = 3
LEXPD = 1 + NPGTO1 + NPGTO2
LEXPC = LEXPD + NPGTO3
LCCD = 1 + NCC1 + NCC2
LCCC = LCCD + NCC3
LCCSEGD = 1 + NCGTO1 + NCGTO2
LCCSEGC = LCCSEGD + NCGTO3
END IF
ELSE
ATOMAB = ATOM34
ATOMCD = ATOM12
EQUALAB = EQUAL34
EQUALCD = EQUAL12
IF (.NOT.SWAP12) THEN
XC = X1
YC = Y1
ZC = Z1
XD = X2
YD = Y2
ZD = Z2
ATOMC = ATOM1
ATOMD = ATOM2
SHELLC = SHELL1
SHELLD = SHELL2
NPGTOC = NPGTO1
NPGTOD = NPGTO2
NCGTOC = NCGTO1
NCGTOD = NCGTO2
NXYZC = NXYZ1
NXYZD = NXYZ2
NRYC = NRY1
NRYD = NRY2
DIFFC = DIFF1
DIFFD = DIFF2
DERCX = DER1X
DERCY = DER1Y
DERCZ = DER1Z
DERDX = DER2X
DERDY = DER2Y
DERDZ = DER2Z
INDEXC = 1
INDEXD = 2
LEXPC = 1
LEXPD = LEXPC + NPGTO1
LCCC = 1
LCCD = LCCC + NCC1
LCCSEGC = 1
LCCSEGD = LCCSEGC + NCGTO1
ELSE
XC = X2
YC = Y2
ZC = Z2
XD = X1
YD = Y1
ZD = Z1
ATOMC = ATOM2
ATOMD = ATOM1
SHELLC = SHELL2
SHELLD = SHELL1
NPGTOC = NPGTO2
NPGTOD = NPGTO1
NCGTOC = NCGTO2
NCGTOD = NCGTO1
NXYZC = NXYZ2
NXYZD = NXYZ1
NRYC = NRY2
NRYD = NRY1
DIFFC = DIFF2
DIFFD = DIFF1
DERCX = DER2X
DERCY = DER2Y
DERCZ = DER2Z
DERDX = DER1X
DERDY = DER1Y
DERDZ = DER1Z
INDEXC = 2
INDEXD = 1
LEXPD = 1
LEXPC = LEXPD + NPGTO1
LCCD = 1
LCCC = LCCD + NCC1
LCCSEGD = 1
LCCSEGC = LCCSEGD + NCGTO1
END IF
IF (.NOT.SWAP34) THEN
XA = X3
YA = Y3
ZA = Z3
XB = X4
YB = Y4
ZB = Z4
ATOMA = ATOM3
ATOMB = ATOM4
SHELLA = SHELL3
SHELLB = SHELL4
NPGTOA = NPGTO3
NPGTOB = NPGTO4
NCGTOA = NCGTO3
NCGTOB = NCGTO4
NXYZA = NXYZ3
NXYZB = NXYZ4
NRYA = NRY3
NRYB = NRY4
DIFFA = DIFF3
DIFFB = DIFF4
DERAX = DER3X
DERAY = DER3Y
DERAZ = DER3Z
DERBX = DER4X
DERBY = DER4Y
DERBZ = DER4Z
INDEXA = 3
INDEXB = 4
LEXPA = 1 + NPGTO1 + NPGTO2
LEXPB = LEXPA + NPGTO3
LCCA = 1 + NCC1 + NCC2
LCCB = LCCA + NCC3
LCCSEGA = 1 + NCGTO1 + NCGTO2
LCCSEGB = LCCSEGA + NCGTO3
ELSE
XA = X4
YA = Y4
ZA = Z4
XB = X3
YB = Y3
ZB = Z3
ATOMA = ATOM4
ATOMB = ATOM3
SHELLA = SHELL4
SHELLB = SHELL3
NPGTOA = NPGTO4
NPGTOB = NPGTO3
NCGTOA = NCGTO4
NCGTOB = NCGTO3
NXYZA = NXYZ4
NXYZB = NXYZ3
NRYA = NRY4
NRYB = NRY3
DIFFA = DIFF4
DIFFB = DIFF3
DERAX = DER4X
DERAY = DER4Y
DERAZ = DER4Z
DERBX = DER3X
DERBY = DER3Y
DERBZ = DER3Z
INDEXA = 4
INDEXB = 3
LEXPB = 1 + NPGTO1 + NPGTO2
LEXPA = LEXPB + NPGTO3
LCCB = 1 + NCC1 + NCC2
LCCA = LCCB + NCC3
LCCSEGB = 1 + NCGTO1 + NCGTO2
LCCSEGA = LCCSEGB + NCGTO3
END IF
END IF
C
C
C ...the new A,B,C,D shells are set. Calculate the
C following info: 1) control variables to be used
C during contraction, 2) total shell values for
C P=A+B,Q=C+D and T=A+B+C+D, 3) the total derivative
C orders per cartesian component for the shell sums
C P=A+B and Q=C+D and 4) the overall norm factor SPNORM
C due to presence of s- or p-type shells. The latter
C is necessary, because for such shells there will be
C no calls to the cartesian normalization or spherical
C transformation routines. The contribution to SPNORM
C is very simple: each s-type shell -> * 1.0, each
C p-type shell -> * 2.0.
C
C
SWAPRS = NPGTOA .GT. NPGTOB
SWAPTU = NPGTOC .GT. NPGTOD
SHELLP = SHELLA + SHELLB
SHELLQ = SHELLC + SHELLD
SHELLT = SHELLP + SHELLQ
DERPX = DERAX + DERBX
DERPY = DERAY + DERBY
DERPZ = DERAZ + DERBZ
DERQX = DERCX + DERDX
DERQY = DERCY + DERDY
DERQZ = DERCZ + DERDZ
SPNORM = ONE
IF (SHELLA.EQ.1) THEN
SPNORM = SPNORM + SPNORM
END IF
IF (SHELLB.EQ.1) THEN
SPNORM = SPNORM + SPNORM
END IF
IF (SHELLC.EQ.1) THEN
SPNORM = SPNORM + SPNORM
END IF
IF (SHELLD.EQ.1) THEN
SPNORM = SPNORM + SPNORM
END IF
C
C
C ...calculate the coordinate differences between centers
C A and B and between centers C and D and calculate the
C square of the magnitude of the distances.
C
C
IF (.NOT.ATOMAB) THEN
ABX = XA - XB
ABY = YA - YB
ABZ = ZA - ZB
RNABSQ = ABX * ABX + ABY * ABY + ABZ * ABZ
ELSE
ABX = ZERO
ABY = ZERO
ABZ = ZERO
RNABSQ = ZERO
END IF
IF (.NOT.ATOMCD) THEN
CDX = XC - XD
CDY = YC - YD
CDZ = ZC - ZD
RNCDSQ = CDX * CDX + CDY * CDY + CDZ * CDZ
ELSE
CDX = ZERO
CDY = ZERO
CDZ = ZERO
RNCDSQ = ZERO
END IF
C
C
C ...set the A,B,C,D center equality map. This map
C is a 4 x 4 dimensional array, which contains
C a 1 in (i,j) position if centers indexed by
C i and j are equal and a 0 otherwise. The indices
C of the map are such that they have the following
C correspondence:
C
C Index i value: 1 2 3 4
C corresponds to center: A B C D
C
C
CENEQS (1,1) = 1
CENEQS (2,1) = 1
CENEQS (3,1) = 1
CENEQS (4,1) = 1
CENEQS (2,2) = 1
CENEQS (3,2) = 1
CENEQS (4,2) = 1
CENEQS (3,3) = 1
CENEQS (4,3) = 1
CENEQS (4,4) = 1
IF (ATOMA .NE. ATOMB) CENEQS (2,1) = 0
IF (ATOMA .NE. ATOMC) CENEQS (3,1) = 0
IF (ATOMA .NE. ATOMD) CENEQS (4,1) = 0
IF (ATOMB .NE. ATOMC) CENEQS (3,2) = 0
IF (ATOMB .NE. ATOMD) CENEQS (4,2) = 0
IF (ATOMC .NE. ATOMD) CENEQS (4,3) = 0
CENEQS (1,2) = CENEQS (2,1)
CENEQS (1,3) = CENEQS (3,1)
CENEQS (1,4) = CENEQS (4,1)
CENEQS (2,3) = CENEQS (3,2)
CENEQS (2,4) = CENEQS (4,2)
CENEQS (3,4) = CENEQS (4,3)
C
C
C ...check, if the derivative orders for each center
C and coordinate match the center equality pattern.
C If not, stop the derivative integral calculation.
C If yes, determine the order of the derivation for
C each coordinate.
C
C
SAMEAB = CENEQS (2,1) .EQ. 1
SAMEAC = CENEQS (3,1) .EQ. 1
SAMEAD = CENEQS (4,1) .EQ. 1
SAMEBC = CENEQS (3,2) .EQ. 1
SAMEBD = CENEQS (4,2) .EQ. 1
SAMECD = CENEQS (4,3) .EQ. 1
IVSUM1 = ONE / DFLOAT ( CENEQS(1,1)
+ + CENEQS(2,1)
+ + CENEQS(3,1)
+ + CENEQS(4,1) )
IVSUM2 = ONE / DFLOAT ( CENEQS(1,2)
+ + CENEQS(2,2)
+ + CENEQS(3,2)
+ + CENEQS(4,2) )
IVSUM3 = ONE / DFLOAT ( CENEQS(1,3)
+ + CENEQS(2,3)
+ + CENEQS(3,3)
+ + CENEQS(4,3) )
IVSUM4 = ONE / DFLOAT ( CENEQS(1,4)
+ + CENEQS(2,4)
+ + CENEQS(3,4)
+ + CENEQS(4,4) )
C
C
C ...x coordinate derivatives (if any).
C
C
IF (DIFFX) THEN
ALERT = (SAMEAB .AND. DERAX.NE.DERBX)
+ .OR. (SAMEAC .AND. DERAX.NE.DERCX)
+ .OR. (SAMEAD .AND. DERAX.NE.DERDX)
+ .OR. (SAMEBC .AND. DERBX.NE.DERCX)
+ .OR. (SAMEBD .AND. DERBX.NE.DERDX)
+ .OR. (SAMECD .AND. DERCX.NE.DERDX)
IF (ALERT) THEN
WRITE (*,*) ' Center equality / x derv mismatch! '
WRITE (*,*) ' DERAX,DERBX,DERCX,DERDX = ',
+ DERAX,DERBX,DERCX,DERDX
WRITE (*,*) ' erd__set_derv_abcd '
STOP
END IF
NDERX = INT ( DFLOAT (DERAX) * IVSUM1
+ + DFLOAT (DERBX) * IVSUM2
+ + DFLOAT (DERCX) * IVSUM3
+ + DFLOAT (DERDX) * IVSUM4
+ + HALF )
ELSE
NDERX = 0
END IF
C
C
C ...y coordinate derivatives (if any).
C
C
IF (DIFFY) THEN
ALERT = (SAMEAB .AND. DERAY.NE.DERBY)
+ .OR. (SAMEAC .AND. DERAY.NE.DERCY)
+ .OR. (SAMEAD .AND. DERAY.NE.DERDY)
+ .OR. (SAMEBC .AND. DERBY.NE.DERCY)
+ .OR. (SAMEBD .AND. DERBY.NE.DERDY)
+ .OR. (SAMECD .AND. DERCY.NE.DERDY)
IF (ALERT) THEN
WRITE (*,*) ' Center equality / y derv mismatch! '
WRITE (*,*) ' DERAY,DERBY,DERCY,DERDY = ',
+ DERAY,DERBY,DERCY,DERDY
WRITE (*,*) ' erd__set_derv_abcd '
STOP
END IF
NDERY = INT ( DFLOAT (DERAY) * IVSUM1
+ + DFLOAT (DERBY) * IVSUM2
+ + DFLOAT (DERCY) * IVSUM3
+ + DFLOAT (DERDY) * IVSUM4
+ + HALF )
ELSE
NDERY = 0
END IF
C
C
C ...z coordinate derivatives (if any).
C
C
IF (DIFFZ) THEN
ALERT = (SAMEAB .AND. DERAZ.NE.DERBZ)
+ .OR. (SAMEAC .AND. DERAZ.NE.DERCZ)
+ .OR. (SAMEAD .AND. DERAZ.NE.DERDZ)
+ .OR. (SAMEBC .AND. DERBZ.NE.DERCZ)
+ .OR. (SAMEBD .AND. DERBZ.NE.DERDZ)
+ .OR. (SAMECD .AND. DERCZ.NE.DERDZ)
IF (ALERT) THEN
WRITE (*,*) ' Center equality / z derv mismatch! '
WRITE (*,*) ' DERAZ,DERBZ,DERCZ,DERDZ = ',
+ DERAZ,DERBZ,DERCZ,DERDZ
WRITE (*,*) ' erd__set_derv_abcd '
STOP
END IF
NDERZ = INT ( DFLOAT (DERAZ) * IVSUM1
+ + DFLOAT (DERBZ) * IVSUM2
+ + DFLOAT (DERCZ) * IVSUM3
+ + DFLOAT (DERDZ) * IVSUM4
+ + HALF )
ELSE
NDERZ = 0
END IF
C
C
C ...calculate data relevant for the two possible cases:
C
C 1) A HRR at contracted level will be applied
C to the E -> AB part.
C
C 2) No HRR at contracted level.
C
C Explanation of variable NXYZHRR:
C
C The value of NXYZHRR, which will contain the maximum
C dimension that will be encountered for the monomial
C transformation part after contraction. The monomial
C transformations consist of a possible HRR at
C contracted level and (if any) cartesian -> spherical
C transformation sequences. For the two cases above
C we have:
C
C Case 1):
C
C i) initial dimension: NXYZET * NXYZC * NXYZD
C ii) cart -> sph on CD: NXYZET * NRYC * NRYD
C iii) perform HRR on AB: NXYZA * NXYZB * NRYC * NRYD
C iv) cart -> sph on AB: NRYA * NRYB * NRYC * NRYD
C
C Case 2):
C
C i) initial dimension: NXYZA * NXYZB * NXYZC * NXYZD
C ii) cart -> sph on CD: NXYZA * NXYZB * NRYC * NRYD
C iii) cart -> sph on AB: NRYA * NRYB * NRYC * NRYD
C
C
C The only dimension peaks are steps i) and iii) in
C Case 1) and step i) in Case 2).
C
C Other info that needs to be calculated for Case 1):
C
C a) total monomial dimension for E = A,...,A+B
C b) # of nonzero coordinate differences between
C centers A and B
C c) values NCOLHRR (maximum # of HRR rotation
C matrix columns needed to generate the final
C HRR rotation matrices) and NROTHRR (maximum
C # of HRR rotation matrix elements)
C
C We also need to evaluate the total # of monomial
C quadruplets expected for the primitive derivative
C integral batch for both cases.
C
C
IF (PRIMTYP.EQ.'E0CD') THEN
NXYZP = ((SHELLP+1)*(SHELLP+2))/2
NXYZET = (((SHELLP+1)*(SHELLP+2)*(SHELLP+3))/6)
+ - (((SHELLA )*(SHELLA+1)*(SHELLA+2))/6)
NXYZBRA = NXYZET
NXYZT = NXYZBRA * NXYZC * NXYZD
NXYZHRR = MAX0 (NXYZT,NXYZA*NXYZB*NRYC*NRYD)
NABCOOR = 3
IF (DABS(ABX).EQ.ZERO) NABCOOR = NABCOOR - 1
IF (DABS(ABY).EQ.ZERO) NABCOOR = NABCOOR - 1
IF (DABS(ABZ).EQ.ZERO) NABCOOR = NABCOOR - 1
NCOLHRR = 0
NROTHRR = 0
IF (SHELLB.NE.0) THEN
NGH = NXYZET
NXYZG = NXYZET
NXYZH = 1
NXYZGO = NXYZET
NXYZHO = 1
NXYZI = NXYZP
SHELLG = SHELLP
NROW = 1
NCOL = NGH
NROT = NGH
DO 100 SHELLH = 1,SHELLB
NXYZGO = NXYZGO - NXYZI
NXYZHO = NXYZHO + SHELLH + 1
NGHO = NXYZGO * NXYZHO
IF (NABCOOR.EQ.3) THEN
M = 1 + SHELLH/3
NROW = NROW + M*(M + ADD (MOD(SHELLH,3)))
ELSE IF (NABCOOR.EQ.2) THEN
NROW = NROW + SHELLH/2 + 1
ELSE IF (NABCOOR.EQ.1) THEN
NROW = NROW + 1
END IF
NCOL = MAX0 (NGHO,NCOL)
NROT = MAX0 (NROW*NGHO,NROT)
NGH = NGHO
NXYZG = NXYZGO
NXYZH = NXYZHO
NXYZI = NXYZI - SHELLG - 1
SHELLG = SHELLG - 1
100 CONTINUE
NCOLHRR = NCOL
NROTHRR = NROT
END IF
M = 0
IF (SHELLC.GT.0) THEN
M = M + 1
NZNXYZ (M) = NXYZC
NZSHELL (M) = SHELLC
END IF
IF (SHELLD.GT.0) THEN
M = M + 1
NZNXYZ (M) = NXYZD
NZSHELL (M) = SHELLD
END IF
IF (M.EQ.0) THEN
ANGMTYP = 'SSXX'
ELSE IF (M.EQ.1) THEN
ANGMTYP = 'SXXX'
ELSE
ANGMTYP = 'XXXX'
END IF
ELSE
NXYZBRA = NXYZA * NXYZB
NXYZT = NXYZBRA * NXYZC * NXYZD
NXYZHRR = NXYZT
M = 0
IF (SHELLA.GT.0) THEN
M = M + 1
NZNXYZ (M) = NXYZA
NZSHELL (M) = SHELLA
END IF
IF (SHELLB.GT.0) THEN
M = M + 1
NZNXYZ (M) = NXYZB
NZSHELL (M) = SHELLB
END IF
IF (SHELLC.GT.0) THEN
M = M + 1
NZNXYZ (M) = NXYZC
NZSHELL (M) = SHELLC
END IF
IF (SHELLD.GT.0) THEN
M = M + 1
NZNXYZ (M) = NXYZD
NZSHELL (M) = SHELLD
END IF
IF (M.EQ.0) THEN
ANGMTYP = 'SSSS'
ELSE IF (M.EQ.1) THEN
ANGMTYP = 'SSSX'
ELSE IF (M.EQ.2) THEN
ANGMTYP = 'SSXX'
ELSE IF (M.EQ.3) THEN
ANGMTYP = 'SXXX'
ELSE
ANGMTYP = 'XXXX'
END IF
END IF
C
C
C ...ready!
C
C
RETURN
END
|
