1 SUBROUTINE PARTXY(C34,PQ34)
2 IMPLICIT DOUBLE PRECISION (A-H,O-Z)
4 DIMENSION C34(*),PQ34(*)
5 COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
6 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
7 2 NCLOSE,NOPEN,NDUMY,FRACT
8 COMMON /WMATRX/ WJ(N2ELEC), WK(N2ELEC)
9 1 /TWOELE/ GSS(107),GSP(107),GPP(107),GP2(107),HSP(107)
10 2 ,GSD(107),GPD(107),GDD(107)
12 COMMON /NUMCAL/ NUMCAL
17 C------------------------------------------------------------------
19 C PARTXY WORKS OUT IN MNDO FORMALISM THE FIRST 2-INDICES TRANSFO.
20 C REQUIRED IN THE COMPUTATION OF 2-ELECTRONS REPULSION OVER M.O
22 C C34 : VECTOR OF THE CURRENT CHARGE DISTRIBUTION BETWEEN TWO M.O.
24 C PQ34(PQ) : <P(1),Q(1)|C3(2),C4(2)> WHERE P ,Q ARE A.O.
26 C P AND Q RUN IN CANONICAL ORDER OVER THE A.O BELONGING
27 C TO AN ATOM 'A' ONLY (BASIC ASSUMPTION OF MNDO SCHEME)
28 C AND 'A' RUNS OVER THE ATOMS OF THE SYSTEM.
29 C D.L. (DEWAR GROUP) 1986
30 C----------------------------------------------------------------------
31 DIMENSION LD(9),PTOT(NUMATM), NB(0:8), INDX(NUMATM)
32 DATA LD /0,2,5,9,14,20,27,35,44/
33 DATA NB /1,0,0,10,0,0,0,0,45/
35 IF(NUMCAL.NE.ICALCN)THEN
39 10 INDX(I)=INDX(I-1)+NB(NLAST(I-1)-NFIRST(I-1))
41 C IJ : POINTER OF CANONICAL PACKED LOCATION OF COUPLE IJ.
42 C KK : POINTER OF SUPPORTING ATOM, SPARKLES SKIPPED OUT.
43 C IPQRS : CURRENT ENTRY POINT IN THE <PQ|RS> FILE.
49 C LOOP OVER OUTER ATOM A, SPARKLES EXCLUDED.
50 C ------------------------------------------
64 C PQ34(IJ) = <IJ|KL> * C34(KL) , 1-CENTRE CONTRIBUTIONS.
68 PQ34(LS)=C34(LS)*GSS(IZN)*0.25D0
71 HPP=0.5D0*(GPP(IZN)-GP2(IZN))
75 PP=C34(LX)+C34(LY)+C34(LZ)
76 PQ34(LS+1)=HSP(IZN)*C34(LS+1)
77 PQ34(LX )=GPP(IZN)*C34(LX )*0.25D0
78 PQ34(LS+3)=HSP(IZN)*C34(LS+3)
79 PQ34(LS+4)=HPP *C34(LS+4)
80 PQ34(LY )=GPP(IZN)*C34(LY )*0.25D0
81 PQ34(LS+6)=HSP(IZN)*C34(LS+6)
82 PQ34(LS+7)=HPP *C34(LS+7)
83 PQ34(LS+8)=HPP *C34(LS+8)
84 PQ34(LZ )=GPP(IZN)*C34(LZ )*0.25D0
85 GSPSS= GSP(IZN)*C34(LS )*0.25D0
86 PQ34(LS)=PQ34(LS)+GSP(IZN)*PP*0.25D0
87 PQ34(LX)=PQ34(LX)+GP2(IZN)*(C34(LY)+C34(LZ))*0.25D0+GSPSS
88 PQ34(LY)=PQ34(LY)+GP2(IZN)*(C34(LZ)+C34(LX))*0.25D0+GSPSS
89 PQ34(LZ)=PQ34(LZ)+GP2(IZN)*(C34(LX)+C34(LY))*0.25D0+GSPSS
93 C --- WAITING FOR 'D' PARAMETERS ---
94 C TAKE CARE : DIAGONAL ELEMENTS OF C34 ARE DOUBLED.
99 C LOOP OVER CHARGE DISTRIBUTION OF INNER ATOMS B < A .
100 C -----------------------------------------------------
101 C PQ34(IJ)=<IJ|KL>*C34(KL) 2-CENTRES CONTRIBUTIONS.
107 JBAND=NB(NLAST(JJ)-NFIRST(JJ))
109 C NBAND AND JBAND ARE EITHER 1 OR 10
112 1(W(KR), KR, PQ34(LS), PQ34(JS), C34(LS), NBAND, C34(JS), JBAND)