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SUBROUTINE DENROT
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
COMMON /DENSTY/ P(MPACK),PA(MPACK),PB(MPACK)
COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM)
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
2 NCLOSE,NOPEN,NDUMY,FRACT
COMMON /ELEMTS/ ELEMNT(107)
COMMON /SCRACH/ B(MAXORB*MAXORB), BONDAB(MAXPAR**2-MAXORB*MAXORB)
************************************************************************
*
* DENROT PRINTS THE DENSITY MATRIX AS (S-SIGMA, P-SIGMA, P-PI) RATHER
* THAN (S, PX, PY, PZ).
*
************************************************************************
DIMENSION AROT(9,9), C(3,5,5), PAB(9,9), VECT(9,9)
DIMENSION NATOM(MAXORB)
DIMENSION XYZ(3,NUMATM), IROT(5,35), ISP(9)
CHARACTER * 6 LINE(21)
CHARACTER ELEMNT*2,ATORBS(9)*7,ITEXT(MAXORB)*7,JTEXT(MAXORB)*2
SAVE ATORBS, IROT, ISP
DATA ATORBS/'S-SIGMA','P-SIGMA',' P-PI ',' P-PI ','D-SIGMA',
1 ' D-PI ',' D-PI ',' D-DELL',' D-DELL'/
***********************************************************************
* IROT IS A MAPPING LIST. FOR EACH ELEMENT OF AROT 5 NUMBERS ARE
* NEEDED. THESE ARE, IN ORDER, FIRST AND SECOND SUBSCRIPTS OF AROT,
* AND FIRST,SECOND, AND THIRD SUBSCRIPTS OF C, THUS THE FIRST
* LINE OF IROT DEFINES AROT(1,1)=C(1,3,3)
*
***********************************************************************
DATA IROT/1,1,1,3,3, 2,2,2,4,3, 3,2,2,2,3, 4,2,2,3,3, 2,3,2,4,2,
1 3,3,2,2,2, 4,3,2,3,2, 2,4,2,4,4, 3,4,2,2,4, 4,4,2,3,4,
2 5,5,3,1,5, 6,5,3,4,3, 7,5,3,3,3, 8,5,3,2,3, 9,5,3,5,3,
3 5,6,3,1,2, 6,6,3,4,2, 7,7,3,3,2, 8,6,3,2,2, 9,6,3,5,2,
4 5,7,3,1,4, 6,7,3,4,4, 7,7,3,3,4, 8,7,3,2,4, 9,7,3,5,4,
5 5,8,3,1,1, 6,8,3,4,1, 7,8,3,3,1, 8,8,3,2,1, 9,8,3,5,1,
6 5,9,3,1,5, 6,9,3,4,5, 7,9,3,3,5, 8,9,3,2,5, 9,9,3,5,5/
DATA ISP /1,2,3,3,4,5,5,6,6/
CALL GMETRY(GEO,XYZ)
IPRT=0
DO 120 I=1,NUMAT
IF=NFIRST(I)
IL=NLAST(I)
IPQ=IL-IF-1
II=IPQ+2
IF(II.EQ.0)GOTO 120
DO 10 I1=1,II
J1=IPRT+ISP(I1)
ITEXT(J1)=ATORBS(I1)
JTEXT(J1)=ELEMNT(NAT(I))
NATOM(J1)=I
10 CONTINUE
IPRT=J1
IF(IPQ.NE.2)IPQ=MIN(MAX(IPQ,1),3)
DO 110 J=1,I
JF=NFIRST(J)
JL=NLAST(J)
JPQ=JL-JF-1
JJ=JPQ+2
IF(JJ.EQ.0)GOTO 110
IF(JPQ.NE.2)JPQ=MIN(MAX(JPQ,1),3)
DO 20 I1=1,9
DO 20 J1=1,9
20 PAB(I1,J1)=0.D0
KK=0
DO 30 K=IF,IL
KK=KK+1
LL=0
DO 30 L=JF,JL
LL=LL+1
30 PAB(KK,LL)=P(L+(K*(K-1))/2)
CALL COE(XYZ(1,I),XYZ(2,I),XYZ(3,I),
1 XYZ(1,J),XYZ(2,J),XYZ(3,J),IPQ,JPQ,C,R)
DO 40 I1=1,9
DO 40 J1=1,9
40 AROT(I1,J1)=0.D0
DO 50 I1=1,35
50 AROT(IROT(1,I1),IROT(2,I1))=
1 C(IROT(3,I1),IROT(4,I1),IROT(5,I1))
L1=ISP(II)
L2=ISP(JJ)
DO 60 I1=1,9
DO 60 J1=1,9
60 VECT(I1,J1)=-1.D0
DO 70 I1=1,L1
DO 70 J1=1,L2
70 VECT(I1,J1)=0.D0
IF(I.NE.J) THEN
IJ=MAX(II,JJ)
DO 90 I1=1,II
DO 90 J1=1,JJ
SUM=0.D0
DO 80 L1=1,IJ
DO 80 L2=1,IJ
80 SUM=SUM+AROT(L1,I1)*PAB(L1,L2)*AROT(L2,J1)
90 VECT(ISP(I1),ISP(J1))=
1 VECT(ISP(I1),ISP(J1))+SUM**2
ENDIF
K=0
DO 100 I1=IF,IL
K=K+1
L=0
DO 100 J1=JF,JL
L=L+1
100 IF(J1.LE.I1) B(J1+(I1*(I1-1))/2)=VECT(K,L)
110 CONTINUE
120 CONTINUE
C
C NOW TO REMOVE ALL THE DEAD SPACE IN P, CHARACTERIZED BY -1.0
C
LINEAR=(NORBS*(NORBS+1))/2
L=0
DO 130 I=1,LINEAR
IF(B(I).GT.-0.1) THEN
L=L+1
B(L)=B(I)
ENDIF
130 CONTINUE
C
C PUT ATOMIC ORBITAL VALENCIES ONTO THE DIAGONAL
C
DO 160 I=1,IPRT
SUM=0.D0
II=(I*(I-1))/2
DO 140 J=1,I
140 SUM=SUM+B(J+II)
DO 150 J=I+1,IPRT
150 SUM=SUM+B((J*(J-1))/2+I)
160 B((I*(I+1))/2)=SUM
DO 170 I=1,21
170 LINE(I)='------'
LIMIT=(IPRT*(IPRT+1))/2
KK=8
NA=1
180 LL=0
M=MIN0((IPRT+1-NA),6)
MA=2*M+1
M=NA+M-1
WRITE(6,'(/16X,10(1X,A7,3X))')(ITEXT(I),I=NA,M)
WRITE(6,'(15X,10(2X,A2,I3,4X))')(JTEXT(I),NATOM(I),I=NA,M)
WRITE (6,'(20A6)') (LINE(K),K=1,MA)
DO 200 I=NA,IPRT
LL=LL+1
K=(I*(I-1))/2
L=MIN0((K+M),(K+I))
K=K+NA
IF ((KK+LL).LE.50) GO TO 190
WRITE (6,'(''1'')')
WRITE(6,'(/17X,10(1X,A7,3X))')(ITEXT(N),N=NA,M)
WRITE(6,'( 17X,10(2X,A2,I3,4X))')(JTEXT(N),NATOM(N),N=NA,M)
WRITE (6,'(20A6)') (LINE(N),N=1,MA)
KK=4
LL=0
190 WRITE (6,'(1X,A7,1X,A2,I3,10F11.6)')
1 ITEXT(I),JTEXT(I),NATOM(I),(B(N),N=K,L)
200 CONTINUE
IF (L.GE.LIMIT) GO TO 210
KK=KK+LL+4
NA=M+1
IF ((KK+IPRT+1-NA).LE.50) GO TO 180
KK=4
WRITE (6,'(''1'')')
GO TO 180
210 RETURN
END
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