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C
C
C
SUBROUTINE SYMTRZ (COORD,C,NORB,NMOS,FLAG,FLAG2)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
C**************************************************************
C *
C DETERMINE POINT GROUP & SYMMETRIZE ORBITALS *
C *
C**************************************************************
INCLUDE 'SIZES'
PARAMETER (MXDIM=MAXPAR+NUMATM)
C ---------------------------------------------------------------
COMMON/MOLKST/NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM),NORBS,NELECS,NALPHA,NBETA,NCLOSE,NOPEN,NDUMY,
2 FRACT
COMMON/SYMRES/ TRANS,RTR,SIG,NAME,NAMO(MXDIM),INDEX(MXDIM),ISTA(2)
COMMON /SYMINF/ IBASE(2,12),NBASE,IVIBRO(2,12),IVIB
COMMON/VECTOR/CDUM(MORB2),EIGS(MAXORB),CBDUM(MORB2),EIGB(MAXORB)
COMMON /S00002/ NUNUM,NONORB,NADIM,NCDIM,IQUAL,NDORBS,IERROR
COMMON/S00004/SHIFT(3),R(3,3),VECT(2,MXDIM)
CHARACTER*4 NAME, NAMO, NAM, ISTA
LOGICAL FLAG,FLAG2
DIMENSION RSAV(3,3),COTIM(3,NUMATM)
DIMENSION V1(MAXORB),V2(MAXORB),V3(MAXORB),V4(MAXORB)
DIMENSION COORD(3,NUMATM),C(MAXORB,MAXORB)
DIMENSION IOPSYM(7),IMAGE(NUMATM,7)
DATA IOPSYM /1,1,1,1,1,1,1/
NUNUM = NUMAT
NONORB = NORBS
DO K=1,3
DO L=1,NUMAT
COTIM(K,L)=COORD(K,L)
ENDDO
ENDDO
DO I=1,3
DO J=1,3
RSAV(I,J)=R(I,J)
ENDDO
ENDDO
NAM=NAME
CALL SYMAN1(NUMAT,2,COORD,NAT,1,MAXORB)
IF(FLAG2) CALL SYMAN2(NORBS,NORBS,C,0,1,MAXORB)
DO I=1,3
DO J=1,3
R(I,J)=RSAV(I,J)
ENDDO
ENDDO
DO K=1,3
DO L=1,numat
COORD(K,L)=COTIM(K,L)
ENDDO
ENDDO
RETURN
END
C
C================================================================
C
SUBROUTINE SYMAN1(NUM1,NUM2,ARRAY,LINEAR,JUMP,idim)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
C***************************************************************
C *
C SYMMETRY PACKAGE FROM UMNDO PROGRAM OF PETER BISCHOF *
C WAS REWRITTEN BY DAVID DANOVICH FOR MOPAC SYSTEM *
C *
C***************************************************************
INCLUDE 'SIZES'
PARAMETER (MXDIM=MAXPAR+NUMATM)
DIMENSION LINEAR(NUMATM),NUSS(MXDIM),ICOUNT(12),ARRAY(3,NUMATM)
COMMON /S00001/T(12,12),JX(7,12),LINA,I1,J1,J2
COMMON /S00002/ NUMAT,NORBS,NADIM,NCDIM,IQUAL,NDORBS,IERROR
COMMON /S00020/ NIMM(2,MXDIM),NOCC(2)
COMMON/SYMRES/ TRANS,RTR,SIG,NAME,NAMO(MXDIM),INDEX(MXDIM),ISTA(2)
CHARACTER*4 IFRA, NAME, ISTA, NAMO, NIMM
COMMON /SYMINF/ IBASE(2,12),NBASE,IVIBRO(2,12),IVIB
DATA IFRA / '????' /
WRITE(6,'('' == symtrz.f SYMAN1 =='')')
IF(NUM1.LT.2) GOTO 12
IF(NUM2.LT.2) GOTO 12
IF(NUM1.GT.MXDIM) GOTO 12
C ** MOLECULAR SYMMETRY
1 IERROR=0
LCALL=0
IVIB=0
NBASE=0
NUMAT=NUM1
NAME=IFRA
ISTA(1)=' '
ISTA(2)=IFRA
DO 2 I=1,MXDIM
2 NAMO(I)=IFRA
CALL R00001(LINEAR,ARRAY)
IF(IERROR.LT.1) CALL R00009(LINEAR,ARRAY)
IF(IERROR.LT.1) CALL R00016
DO 3 I=1,NUMAT
3 INDEX(I)=LINEAR(I)
RETURN
12 IERROR=1
WRITE(6,600)NUM1,NUM2
RETURN
600 FORMAT(' ILLEGAL SYMA - ARGUMENTS: NUM1 = ',I10,' NUM2 = ',I10)
END
C
C======================================================================
C
SUBROUTINE SYMAN2(NUM1,NUM2,ARRAY,LINEAR,JUMP,idim)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
PARAMETER (MXDIM=MAXPAR+NUMATM)
DIMENSION NUSS(MXDIM),ICOUNT(12),array(num1,num1)
COMMON /S00001/ T(12,12),JX(7,12),LINA,I1,J1,J2
COMMON /S00002/ NUMAT,NORBS,NADIM,NCDIM,IQUAL,NDORBS,IERROR
COMMON /S00020/ NIMM(2,MXDIM),NOCC(2)
COMMON/SYMRES/ TRANS,RTR,SIG,NAME,NAMO(MXDIM),INDEX(MXDIM),ISTA(2)
CHARACTER*4 IFRA, NAME, ISTA, NAMO, NIMM
COMMON /SYMINF/ IBASE(2,12),NBASE,IVIBRO(2,12),IVIB
DATA IFRA / '????' /
WRITE(6,'('' == symtrz.f SYMAN2 =='')')
IF(NUM1.LT.2) GOTO 12
IF(NUM2.LT.2) GOTO 12
IF(NUM1.GT.MXDIM) GOTO 12
C ** ORBITAL SYMMETRY
IF(IERROR.GT.0) THEN
RETURN
ENDIF
LCALL=0
IF(LINEAR.GT.0) GOTO 6
IF(LCALL.GT.0) GOTO 8
KORB=0
NQZ=1
DO 5 I=1,NUMAT
JJ=1
IF(INDEX(I).GT.1) JJ=4
DO 5 J=1,JJ
KORB=KORB+1
NUSS(KORB)=100*I+10*NQZ+J-1
5 CONTINUE
GOTO 8
6 DO 7 I=1,NUM1
7 NUSS(I)=LINEAR
8 NORBS=NUM1
NCDIM=NUM2
NCDUM=NUM2
CALL R00010(ARRAY,NUSS,ICOUNT,num1)
IF(IERROR.GT.0) RETURN
NBASE=0
DO 9 I=1,I1
IF(ICOUNT(I).LT.1) GOTO 9
NBASE=NBASE+1
IBASE(1,NBASE)=ICOUNT(I)
IBASE(2,NBASE)=JX(1,I)
9 CONTINUE
LCALL=LCALL+1
IF(LCALL.GT.2) LCALL=1
DO 10 I=1,NORBS
NIMM(LCALL,I)=NAMO(I)
10 NIMM(2,I)=NAMO(I)
RETURN
12 IERROR=1
WRITE(6,600)NUM1,NUM2
RETURN
600 FORMAT(' ILLEGAL SYMA - ARGUMENTS: NUM1 = ',I10,' NUM2 = ',I10)
END
C
C==========================================================================
C
SUBROUTINE R00001(NAT,COORD)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
PARAMETER (MXDIM=MAXPAR+NUMATM)
CHARACTER*4 NAME,NAMO,ISTA
COMMON /S00002/ NUMAT,NORBS,NADIM,NCDIM,IQUAL,NDORBS,IERROR
COMMON /S00003/ IELEM(20),ELEM(3,3,20),CUB(3,3),JELEM(20,NUMATM)
COMMON /S00004/ SHIFT(3),R(3,3),VECT(2,MXDIM)
COMMON/SYMRES/ TRANS,RTR,SIG,NAME,NAMO(MXDIM),INDEX(MXDIM),ISTA(2)
COMMON /ATMASS/ ATMASS(NUMATM)
LOGICAL PLANAR,LINEAR,CUBIC,AXIS
DIMENSION NAT(NUMATM),COORD(3,NUMATM),F(6),EW(3),HELP(3)
DIMENSION RHELP(3,3)
DIMENSION ICYC(6)
DATA TOLER,BIG/ 0.1D0,1.D35 /
WRITE(6,'('' == symtrz.f R00001 =='')')
DO 2 I=1,3
DO 1 J=1,3
1 CUB(I,J)=0.D0
2 CUB(I,I)=1.D0
DO 3 I=1,20
CALL R00006(I,I)
3 IELEM(I)=0
DO 4 I=1,3
4 SHIFT(I)=0.D0
WMOL=0.D0
DO 5 I=1,NUMAT
WMOL=WMOL+ATMASS(I)
DO 5 K=1,3
5 SHIFT(K)=SHIFT(K)+ATMASS(I)*COORD(K,I)
IJ=0
DO 7 I=1,3
SHIFT(I)=SHIFT(I)/WMOL
DO 6 K=1,NUMAT
6 COORD(I,K)=COORD(I,K)-SHIFT(I)
DO 7 J=1,I
IJ=IJ+1
F(IJ)=0.D0
DO 7 K=1,NUMAT
TERM=ATMASS(K)*COORD(I,K)*COORD(J,K)
7 F(IJ)=F(IJ)+TERM
TRANS=25.98160821D0 + 2.97975D0*DLOG(WMOL)
CALL R00015(F,R,EW)
R(1,3)=R(2,1)*R(3,2)-R(3,1)*R(2,2)
R(2,3)=R(3,1)*R(1,2)-R(1,1)*R(3,2)
R(3,3)=R(1,1)*R(2,2)-R(2,1)*R(1,2)
PLANAR=(EW(1).LT.TOLER)
LINEAR=(EW(2).LT.TOLER)
CUBIC=((EW(3)-EW(1)).LT.TOLER)
IF(.NOT.LINEAR) GOTO 8
CALL R00005(COORD,1)
IELEM(20)=1
GOTO 22
8 IF(CUBIC.OR.((EW(3)-EW(2)).GT.TOLER)) GOTO 10
DO 9 I=1,3
BUFF=-R(I,1)
R(I,1)=R(I,3)
9 R(I,3)=BUFF
BUFF=EW(1)
EW(1)=EW(3)
EW(3)=BUFF
10 AXIS=(ABS(EW(1)-EW(2)).LT.TOLER)
CALL R00005(COORD,1)
IF(CUBIC) CALL R00003(NAT,COORD,1)
IF(.NOT.AXIS) GOTO 16
ITURN=7
DO 11 I=8,18
CALL R00007(NAT,COORD,I)
IF((IELEM(I).EQ.1).AND.(I.LT.14)) ITURN=I
11 CONTINUE
ITURN=ITURN-5
DO 13 I=1,NUMAT
DIST=COORD(1,I)**2+COORD(2,I)**2
IF(DIST.LT.TOLER) GOTO 13
BUFF1=BIG
JNDEX=0
IPLUS=I+1
DO 12 J=IPLUS,NUMAT
BUFF=COORD(1,J)**2+COORD(2,J)**2
IF(ABS(BUFF-DIST).GT.TOLER) GOTO 12
BUFF=(COORD(1,I)-COORD(1,J))**2+(COORD(2,I)-COORD(2,J))**2
IF(BUFF.GT.BUFF1) GOTO 12
JNDEX=J
BUFF1=BUFF
12 CONTINUE
GOTO 14
13 CONTINUE
14 IF(JNDEX.LT.1) IERROR=1
IF(IERROR.GT.0) GOTO 25
HELP(1)=COORD(1,I)+COORD(1,JNDEX)
HELP(2)=COORD(2,I)+COORD(2,JNDEX)
DIST=SQRT(HELP(1)**2+HELP(2)**2)
SINA=HELP(2)/DIST
COSA=HELP(1)/DIST
CALL R00002(COORD,SINA,COSA,1,2)
CALL R00007(NAT,COORD,5)
IF(IELEM(5).EQ.1) GOTO 16
CALL R00007(NAT,COORD,1)
IF(IELEM(1).EQ.0) GOTO 16
DIST=1.5707963268D0/FLOAT(ITURN)
SINA=SIN(DIST)
COSA=COS(DIST)
ICHECK=0
15 CALL R00002(COORD,SINA,COSA,1,2)
IF(ICHECK.GT.0) GOTO 16
CALL R00007(NAT,COORD,5)
IF(IELEM(5).GT.0) GOTO 16
ICHECK=1
SINA=-SINA
GOTO 15
16 IF(CUBIC) CALL R00003(NAT,COORD,2)
IF(AXIS) GOTO 22
DO 17 I=1,6
CALL R00007(NAT,COORD,I)
17 ICYC(I)=(1+IQUAL)*IELEM(I)
NAXES=IELEM(1)+IELEM(2)+IELEM(3)
IF(NAXES.GT.1) GOTO 18
IZ=1
IF(IELEM(1).EQ.1) GOTO 19
IZ=2
IF(IELEM(2).EQ.1) GOTO 19
IZ=3
IF(IELEM(3).EQ.1) GOTO 19
IF(ICYC(5).GT.ICYC(4)) IZ=2
IF(ICYC(6).GT.ICYC(7-IZ)) IZ=1
GOTO 19
18 IZ=1
IF(ICYC(2).GT.ICYC(1)) IZ=2
IF(ICYC(3).GT.ICYC(IZ)) IZ=3
19 ICYC(7-IZ)=-1
IX=1
IF(ICYC(5).GT.ICYC(6)) IX=2
IF(ICYC(4).GT.ICYC(7-IX)) IX=3
IY=6-IX-IZ
DO 20 I=1,3
RHELP(I,1)=R(I,IX)
20 RHELP(I,2)=R(I,IY)
RHELP(1,3)=R(2,IX)*R(3,IY)-R(3,IX)*R(2,IY)
RHELP(2,3)=R(3,IX)*R(1,IY)-R(1,IX)*R(3,IY)
RHELP(3,3)=R(1,IX)*R(2,IY)-R(2,IX)*R(1,IY)
CALL R00005(COORD,-1)
DO 21 I=1,3
DO 21 J=1,3
21 R(I,J)=RHELP(I,J)
CALL R00005(COORD,1)
22 DO 23 I=1,7
CALL R00007(NAT,COORD,I)
23 CONTINUE
NCODE=0
J=1
DO 24 I=1,20
NCODE=NCODE+IELEM(I)*J
24 J=2*J
25 CALL R00005(COORD,-1)
TOTAL=EW(1)+EW(2)+EW(3)
DO 26 I=1,3
EW(I)=TOTAL-EW(I)
DO 26 J=1,NUMAT
26 COORD(I,J)=COORD(I,J)+SHIFT(I)
JGROUP = 0
CALL R00008(JGROUP,NCODE)
IF(JGROUP.LT.1) IERROR=2
TOTAL=EW(1)*EW(2)*EW(3)/(SIG*SIG)
IF(LINEAR) RTR= 6.970686D0 + 1.9865D0*DLOG(EW(1)/SIG)
IF(.NOT.LINEAR) RTR=11.592852D0 + 0.98325D0*DLOG(TOTAL)
RETURN
END
C
C==================================================================
C
SUBROUTINE R00002(COORD,SINA,COSA,I,J)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
PARAMETER (MXDIM=MAXPAR+NUMATM)
COMMON /S00002/ NUMAT,NORBS,NADIM,NCDIM,IQUAL,NDORBS,IERROR
COMMON /S00004/ SHIFT(3),R(3,3),VECT(2,MXDIM)
DIMENSION COORD(3,NUMATM)
WRITE(6,'('' == symtrz.f R00002 =='')')
CALL R00005(COORD,-1)
DO 1 K=1,3
BUFF=-SINA*R(K,I)+COSA*R(K,J)
R(K,I)=COSA*R(K,I)+SINA*R(K,J)
1 R(K,J)=BUFF
CALL R00005(COORD,1)
RETURN
END
C
C====================================================================
C
SUBROUTINE R00003(NAT,COORD,JUMP)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
PARAMETER (MXDIM=MAXPAR+NUMATM)
COMMON /S00002/ NUMAT,NORBS,NADIM,NCDIM,IQUAL,NDORBS,IERROR
COMMON /S00003/ IELEM(20),ELEM(3,3,20),CUB(3,3),JELEM(20,NUMATM)
COMMON /S00004/ SHIFT(3),R(3,3),VECT(2,MXDIM)
DIMENSION COORD(3,NUMATM),NAT(NUMATM),WINK(2)
DATA BIG,TOLER / 1.D35,0.1/
DATA WINK(1),WINK(2)/ 0.955316618125D0, 0.6523581398D0 /
WRITE(6,'('' == symtrz.f R00003 =='')')
GOTO (1,5),JUMP
1 IELEM(19)=1
INDEX=0
XMIN=BIG
DO 2 I=1,NUMAT
DIST=COORD(1,I)**2+COORD(2,I)**2+COORD(3,I)**2
IF(DIST.LT.TOLER) GOTO 2
IF(DIST.GT.XMIN) GOTO 2
INDEX=I
XMIN=DIST
2 CONTINUE
DIST=SQRT(XMIN)
CALL R00005(COORD,-1)
R(1,3)=COORD(1,INDEX)/DIST
R(2,3)=COORD(2,INDEX)/DIST
R(3,3)=COORD(3,INDEX)/DIST
BUFF=SQRT(R(1,3)**2+R(2,3)**2)
BUFF1=SQRT(R(1,3)**2+R(3,3)**2)
IF(BUFF.GT.BUFF1) GOTO 3
R(1,1)= R(3,3)/BUFF1
R(2,1)=0.D0
R(3,1)=-R(1,3)/BUFF1
GOTO 4
3 R(1,1)= R(2,3)/BUFF
R(2,1)=-R(1,3)/BUFF
R(3,1)=0.D0
4 R(1,2)= R(2,3)*R(3,1)-R(2,1)*R(3,3)
R(2,2)= R(3,3)*R(1,1)-R(3,1)*R(1,3)
R(3,2)= R(1,3)*R(2,1)-R(1,1)*R(2,3)
CALL R00005(COORD,1)
RETURN
5 WINK2=0.D0
IF(IELEM(8).LT.1) GOTO 8
DO 6 I=1,2
JOTA=18-4*I
WINK2=WINK(I)
SINA=SIN(WINK2)
COSA=COS(WINK2)
CALL R00002(COORD,SINA,COSA,1,3)
CALL R00007(NAT,COORD,JOTA)
IF(IELEM(JOTA).GT.0) GOTO 7
WINK2=-WINK2
SINB=SIN(2.D0*WINK2)
COSB=COS(2.D0*WINK2)
CALL R00002(COORD,SINB,COSB,1,3)
CALL R00007(NAT,COORD,JOTA)
IF(IELEM(JOTA).GT.0) GOTO 7
CALL R00002(COORD,SINA,COSA,1,3)
6 CONTINUE
7 CALL R00007(NAT,COORD,9)
IF(IELEM(10).GT.0) CALL R00007(NAT,COORD,17)
GOTO 10
8 WINK2=-WINK(1)
IF(IELEM(10).GT.0) WINK2=-WINK(2)
SINA=-SIN(WINK2)
COSA=COS(WINK2)
CALL R00002(COORD,SINA,COSA,1,3)
CALL R00007(NAT,COORD,8)
CALL R00002(COORD,-SINA,COSA,1,3)
IF(IELEM(8).GT.0) GOTO 10
IF(IELEM(9).GT.0) GOTO 9
WINK2=-WINK2
GOTO 10
9 CALL R00002(COORD,0.707106781186D0,0.707106781186D0,1,2)
10 CUB(1,1)=COS(WINK2)
CUB(3,3)=CUB(1,1)
CUB(1,3)=SIN(WINK2)
CUB(3,1)=-CUB(1,3)
CALL R00004(CUB,8)
CALL R00004(CUB,15)
CALL R00007(NAT,COORD,8)
CALL R00007(NAT,COORD,15)
RETURN
END
C
C=====================================================================
C
SUBROUTINE R00004(FMAT,IPLACE)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
COMMON /S00003/ IELEM(20),ELEM(3,3,20),CUB(3,3),JELEM(20,NUMATM)
DIMENSION HELP(3,3),FMAT(3,3)
WRITE(6,'('' == symtrz.f R00004 =='')')
DO 1 I=1,3
DO 1 J=1,3
HELP(I,J)=0.D0
DO 1 K=1,3
DO 1 L=1,3
1 HELP(I,J)=HELP(I,J)+FMAT(I,L)*FMAT(J,K)*ELEM(L,K,IPLACE)
DO 2 I=1,3
DO 2 J=1,3
2 ELEM(I,J,IPLACE)=HELP(I,J)
RETURN
END
C
C==========================================================================
C
SUBROUTINE R00005(COORD,JUMP)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
PARAMETER (MXDIM=MAXPAR+NUMATM)
COMMON /S00002/ NUMAT,NORBS,NADIM,NCDIM,IQUAL,NDORBS,IERROR
COMMON /S00004/ SHIFT(3),R(3,3),VECT(2,MXDIM)
DIMENSION COORD(3,NUMATM),HELP(3)
WRITE(6,'('' == symtrz.f R00005 =='')')
IF(JUMP.LT.0) GOTO 3
DO 2 I=1,NUMAT
DO 1 J=1,3
1 HELP(J)=COORD(J,I)
DO 2 J=1,3
COORD(J,I)=0.D0
DO 2 K=1,3
2 COORD(J,I)=COORD(J,I)+R(K,J)*HELP(K)
RETURN
3 DO 5 I=1,NUMAT
DO 4 J=1,3
4 HELP(J)=COORD(J,I)
DO 5 J=1,3
COORD(J,I)=0.D0
DO 5 K=1,3
5 COORD(J,I)=COORD(J,I)+R(J,K)*HELP(K)
RETURN
END
C
C========================================================================
C
SUBROUTINE R00006(IOPER,IPLACE)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
COMMON /S00003/ IELEM(20),ELEM(3,3,20),CUB(3,3),JELEM(20,NUMATM)
DIMENSION J(3,20)
DATA J(1, 1),J(2, 1),J(3, 1) / 1 , -1 , -1 /
DATA J(1, 2),J(2, 2),J(3, 2) / -1 , 1 , -1 /
DATA J(1, 3),J(2, 3),J(3, 3) / -1 , -1 , 1 /
DATA J(1, 4),J(2, 4),J(3, 4) / 1 , 1 , -1 /
DATA J(1, 5),J(2, 5),J(3, 5) / 1 , -1 , 1 /
DATA J(1, 6),J(2, 6),J(3, 6) / -1 , 1 , 1 /
DATA J(1, 7),J(2, 7),J(3, 7) / -1 , -1 , -1 /
DATA J(1, 8),J(2, 8),J(3, 8) / 3 , 0 , 1 /
DATA J(1, 9),J(2, 9),J(3, 9) / 4 , 0 , 1 /
DATA J(1,10),J(2,10),J(3,10) / 5 , 0 , 1 /
DATA J(1,11),J(2,11),J(3,11) / 6 , 0 , 1 /
DATA J(1,12),J(2,12),J(3,12) / 7 , 0 , 1 /
DATA J(1,13),J(2,13),J(3,13) / 8 , 0 , 1 /
DATA J(1,14),J(2,14),J(3,14) / 4 , 0 , -1 /
DATA J(1,15),J(2,15),J(3,15) / 6 , 0 , -1 /
DATA J(1,16),J(2,16),J(3,16) / 8 , 0 , -1 /
DATA J(1,17),J(2,17),J(3,17) / 10 , 0 , -1 /
DATA J(1,18),J(2,18),J(3,18) / 12 , 0 , -1 /
DATA J(1,19),J(2,19),J(3,19) / 5 , 0 , -1 /
DATA J(1,20),J(2,20),J(3,20) / 0 , 0 , -1 /
DATA TWOPI / 6.283185308D0 /
WRITE(6,'('' == symtrz.f R00006 =='')')
DO 2 I=1,3
DO 1 K=1,3
1 ELEM(I,K,IPLACE)=0.
2 ELEM(I,I,IPLACE)=J(I,IOPER)
IF(IOPER.EQ.20) GOTO 4
IF(J(1,IOPER).LT.2) GOTO 3
ANGLE=TWOPI/FLOAT(J(1,IOPER))
ELEM(1,1,IPLACE)=COS(ANGLE)
ELEM(2,2,IPLACE)=ELEM(1,1,IPLACE)
ELEM(2,1,IPLACE)=SIN(ANGLE)
ELEM(1,2,IPLACE)=-ELEM(2,1,IPLACE)
3 IF((IOPER.EQ.8).OR.(IOPER.EQ.15)) CALL R00004(CUB,IPLACE)
RETURN
4 ELEM(1,2,IPLACE)=1.D0
ELEM(2,1,IPLACE)=1.D0
RETURN
END
C
C======================================================================
C
SUBROUTINE R00007(NAT,COORD,IOPER)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
DIMENSION NAT(NUMATM),COORD(3,NUMATM),HELP(3),E(3,3)
COMMON /S00002/ NUMAT,NORBS,NADIM,NCDIM,IQUAL,NDORBS,IERROR
COMMON /S00003/ IELEM(20),ELEM(3,3,20),CUB(3,3),JELEM(20,NUMATM)
DATA TOLER / 0.01 D0/
WRITE(6,'('' == symtrz.f R00007 =='')')
IRESUL=1
IQUAL=0
DO 2 I=1,NUMAT
HELP(1)=COORD(1,I)*ELEM(1,1,IOPER)+COORD(2,I)*ELEM(1,2,IOPER)
. +COORD(3,I)*ELEM(1,3,IOPER)
HELP(2)=COORD(1,I)*ELEM(2,1,IOPER)+COORD(2,I)*ELEM(2,2,IOPER)
. +COORD(3,I)*ELEM(2,3,IOPER)
HELP(3)=COORD(1,I)*ELEM(3,1,IOPER)+COORD(2,I)*ELEM(3,2,IOPER)
. +COORD(3,I)*ELEM(3,3,IOPER)
DO 1 J=1,NUMAT
IF(NAT(I).NE.NAT(J)) GOTO 1
IF(ABS(COORD(1,J)-HELP(1)).GT.TOLER) GOTO 1
IF(ABS(COORD(2,J)-HELP(2)).GT.TOLER) GOTO 1
IF(ABS(COORD(3,J)-HELP(3)).GT.TOLER) GOTO 1
JELEM(IOPER,I)=J
IF(I.EQ.J) IQUAL=IQUAL+1
GOTO 2
1 CONTINUE
IRESUL=0
2 CONTINUE
IELEM(IOPER)=IRESUL
RETURN
END
C
C=====================================================================
C
SUBROUTINE R00008(IGROUP,NCODE)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
PARAMETER (MXDIM=MAXPAR+NUMATM)
COMMON /S00001/ T(12,12),JX(7,12),LINA,I1,J1,J2
COMMON /S00003/ IELEM(20),ELEM(3,3,20),CUB(3,3),JELEM(20,NUMATM)
COMMON/SYMRES/TRANS,RTR,SIG,NAME,NAMO(MXDIM),INDEX(MXDIM),ISTA(2)
INTEGER C1(3),CS(7),CI(7),C2(7),C3(9),C4(16),C5(19),C6(29),
. C7(33),C8(46),D2(21),D3(13),D4(31),D5(21),D6(43),
. C2V(21),C3V(13),C4V(31),C5V(21),C6V(43),
. C2H(21),C3H(29),C4H(55),C5H(67),C6H(105),
. D2H(73),D3H(43),D4H(111),D5H(73),D6H(157),
. D2D(31),D3D(43),D4D(57),D5D(73),D6D(91),
. S4(16),S6(29),S8(46),
. TD(31),OH(111),IH(111),CV(10),DH(25)
DIMENSION J(43),JTAB(1844),ISIGMA(43)
EQUIVALENCE (JTAB( 1),C1(1)),(JTAB( 4),CS(1))
EQUIVALENCE (JTAB( 11),CI(1)),(JTAB( 18),C2(1))
EQUIVALENCE (JTAB( 25),C3(1)),(JTAB( 34),C4(1))
EQUIVALENCE (JTAB( 50),C5(1)),(JTAB( 69),C6(1))
EQUIVALENCE (JTAB( 98),C7(1)),(JTAB( 131),C8(1))
EQUIVALENCE (JTAB( 177),D2(1)),(JTAB( 198),D3(1))
EQUIVALENCE (JTAB( 211),D4(1)),(JTAB( 242),D5(1))
EQUIVALENCE (JTAB( 263),D6(1)),(JTAB( 306),C2V(1))
EQUIVALENCE (JTAB( 327),C3V(1)),(JTAB( 340),C4V(1))
EQUIVALENCE (JTAB( 371),C5V(1)),(JTAB( 392),C6V(1))
EQUIVALENCE (JTAB( 435),C2H(1)),(JTAB( 456),C3H(1))
EQUIVALENCE (JTAB( 485),C4H(1)),(JTAB( 540),C5H(1))
EQUIVALENCE (JTAB( 607),C6H(1)),(JTAB( 712),D2H(1))
EQUIVALENCE (JTAB( 785),D3H(1)),(JTAB( 828),D4H(1))
EQUIVALENCE (JTAB( 939),D5H(1)),(JTAB(1012),D6H(1))
EQUIVALENCE (JTAB(1169),D2D(1)),(JTAB(1200),D3D(1))
EQUIVALENCE (JTAB(1243),D4D(1)),(JTAB(1300),D5D(1))
EQUIVALENCE (JTAB(1373),D6D(1)),(JTAB(1464),S4(1))
EQUIVALENCE (JTAB(1480),S6(1)),(JTAB(1509),S8(1))
EQUIVALENCE (JTAB(1555),TD(1)),(JTAB(1586),OH(1))
EQUIVALENCE (JTAB(1697),IH(1))
EQUIVALENCE (JTAB(1808),CV(1)),(JTAB(1818),DH(1))
DATA J( 1),J( 2),J( 3),J( 4)/ 1010001, 2020004, 2020011, 2020018 /
DATA J( 5),J( 6),J( 7),J( 8)/ 3020025, 4030034, 5030050, 6040069 /
DATA J( 9),J(10),J(11),J(12)/ 7040098, 8050131, 4040177, 3030198 /
DATA J(13),J(14),J(15),J(16)/ 5050211, 4040242, 6060263, 4040306 /
DATA J(17),J(18),J(19),J(20)/ 3030327, 5050340, 4040371, 6060392 /
DATA J(21),J(22),J(23),J(24)/ 4040435, 6040456, 8060485,10060540 /
DATA J(25),J(26),J(27),J(28)/12080607, 8080712, 6060785,10100828 /
DATA J(29),J(30),J(31),J(32)/ 8080939,12121012, 5051169, 6061200 /
DATA J(33),J(34),J(35),J(36)/ 7071243, 8081300, 9091373, 4031464 /
DATA J(37),J(38),J(39),J(40)/ 6041480, 8051509, 5051555,10101586 /
DATA J(41),J(42),J(43) /10101697, 2031808, 3061818 /
DATA ISIGMA / 1,1,1,2,3,4,5,6,7,8,4,6,8,10,12,2,3,4,5,6,2,3,4,5,6,
. 4,6,8,10,12,4,6,8,10,12,2,3,4,12,24,60,1,2 /
DATA C1
./ 2HC1,
.4HA , 0 /
DATA CS
./ 2HCS,
.4HA , 8 , 20104 ,
.4HA , 1 , -1 /
DATA CI
./ 2HCI,
.4HAG , 64 , 10107 ,
.4HAU , 1 , -1 /
DATA C2
./ 2HC2,
.4HA , 4 , 2140103 ,
.4HB , 1 , -1 /
DATA C3
./ 2HC3,
.4HA , 128 , 3140108 , 3240122 ,
.4HE , 2 , -1 , -1 /
DATA C4
./ 2HC4,
.4HA , 260 ,4140109 ,2140103 ,4340123 ,
.4HB , 1 , -1 , 1 , -1 ,
.4HE , 2 , 0 , -2 , 0 /
DATA C5
./ 2HC5,
.2HA , 512 , 5140110 , 5240122 , 5340123 ,5440124,
.2HE1 , 2 , 51 , 52 , 52 , 51 ,
.2HE2 , 2 , 52 , 51 , 51 , 52 /
DATA C6
./ 2HC6,
.2HA , 1156 ,6140111 ,3140108 ,2140103 ,3240133 ,6540125 ,
.2HB , 1 , -1 , 1 , -1 , 1 , -1 ,
.2HE1 , 2 , 1 , -1 , -2 , -1 , 1 ,
.2HE2 , 2 , -1 , -1 , 2 , -1 , -1 /
DATA C7
./ 2HC7,
.2HA ,2048,7140112,7240122,7340123,7440124,7540125,7640126,
.2HE1 , 2 , 71 , 72 , 73 , 73 , 72 , 71 ,
.2HE2 , 2 , 72 , 73 , 71 , 71 , 73 , 72 ,
.2HE3 , 2 , 73 , 71 , 72 , 72 , 71 , 73 /
DATA C8
./ 2HC8,
.2HA ,4356,8140113,4140109,2140103,4340134,8340123,8540124,8740125,
.2HB , 1 , -1 , 1 , 1 , 1 , -1 , -1 , -1 ,
.2HE1 , 2 , 81 , 0 , -2 , 0 , 83 , 83 , 81 ,
.2HE2 , 2 , 0 , -2 , 2 , -2 , 0 , 0 , 0 ,
.2HE3 , 2 , 83 , 0 , -2 , 0 , 81 , 81 , 83 /
DATA D2
./ 2HD2,
.4HA , 7 ,2140103 ,2140102 ,2140101 ,
.4HB1 , 1 , 1 , -1 , -1 ,
.4HB2 , 1 , -1 , 1 , -1 ,
.4HB3 , 1 , -1 , -1 , 1 /
DATA D3
./ 2HD3,
.4HA1 , 129 , 3140208 , 2140301 ,
.4HA2 , 1 , 1 , -1 ,
.4HE , 2 , -1 , 0 /
DATA D4
./ 2HD4,
.2HA1 , 263 , 4140209 , 2140103 ,2140201 ,2140220 ,
.2HA2 , 1 , 1 , 1 , -1 , -1 ,
.2HB1 , 1 , -1 , 1 , 1 , -1 ,
.2HB2 , 1 , -1 , 1 , -1 , 1 ,
.2HE , 2 , 0 , -2 , 0 , 0 /
DATA D5
./ 2HD5,
.4HA1 , 513 ,5140210 ,5240222 , 2140501 ,
.4HA2 , 1 , 1 , 1 , -1 ,
.4HE1 , 2 , 51 , 52 , 0 ,
.4HE2 , 2 , 52 , 51 , 0 /
DATA D6
./ 2HD6,
.2HA1 , 1159 ,6140211 ,3140208 ,2140103 ,2140301 ,2140302 ,
.2HA2 , 1 , 1 , 1 , 1 , -1 , -1 ,
.2HB1 , 1 , -1 , 1 , -1 , 1 , -1 ,
.2HB2 , 1 , -1 , 1 , -1 , -1 , 1 ,
.2HE1 , 2 , 1 , -1 , -2 , 0 , 0 ,
.2HE2 , 2 , -1 , -1 , 2 , 0 , 0 /
DATA C2V
./ 3HC2V,
.4HA1 , 52 ,2140103 , 20105 , 20106 ,
.4HA2 , 1 , 1 , -1 , -1 ,
.4HB1 , 1 , -1 , 1 , -1 ,
.4HB2 , 1 , -1 , -1 , 1 /
DATA C3V
./ 3HC3V,
.4HA1 , 144 ,3140208 , 20305 ,
.4HA2 , 1 , 1 , -1 ,
.4HE , 2 , -1 , 0 /
DATA C4V
./ 3HC4V,
.2HA1 , 308 ,4140209 ,2140103 , 20205 ,20224 ,
.2HA2 , 1 , 1 , 1 , -1 , -1 ,
.2HB1 , 1 , -1 , 1 , 1 , -1 ,
.2HB2 , 1 , -1 , 1 , -1 , 1 ,
.2HE , 2 , 0 , -2 , 0 , 0 /
DATA C5V
./ 3HC5V,
.4HA1 , 528 , 5140210 , 5240222 , 20505 ,
.4HA2 , 1 , 1 , 1 , -1 ,
.4HE1 , 2 , 51 , 52 , 0 ,
.4HE2 , 2 , 52 , 51 , 0 /
DATA C6V
./ 3HC6V,
.2HA1 , 1204 , 6140211, 3140208,2140103 , 20305 , 20306 ,
.2HA2 , 1 , 1 , 1 , 1 , -1 , -1 ,
.2HB1 , 1 , -1 , 1 , -1 , 1 , -1 ,
.2HB2 , 1 , -1 , 1 , -1 , -1 , 1 ,
.2HE1 , 2 , 1 , -1 , -2 , 0 , 0 ,
.2HE2 , 2 , -1 , -1 , 2 , 0 , 0 /
DATA C2H
./ 3HC2H,
.4HAG , 76 ,2140103 , 10107 , 20104 ,
.4HBG , 1 , -1 , 1 , -1 ,
.4HAU , 1 , 1 , -1 , -1 ,
.4HBU , 1 , -1 , -1 , 1 /
DATA C3H
./ 3HC3H,
.2HA , 136 , 3140108, 3240122, 20104, 3130124,3530143 ,
.2HE , 2 , -1 , -1 , 2 , -1 , -1 ,
.2HA , 1 , 1 , 1 , -1 , -1 , -1 ,
.2HE , 2 , -1 , -1 , -2 , 1 , 1 /
DATA C4H
./ 3HC4H,
.2HAG ,8524,4140109,2140103,4340123,10107,4330152,20104,4130114,
.2HBG , 1 , -1 , 1 , -1 , 1 , -1 , 1 , -1 ,
.2HEG , 2 , 0 , -2 , 0 , 2 , 0 , -2 , 0 ,
.2HAU , 1 , 1 , 1 , 1 , -1 , -1 , -1 , -1 ,
.2HBU , 1 , -1 , 1 , -1 , -1 , 1 , -1 , 1 ,
.2HEU , 2 , 0 , -2 , 0 , -2 , 0 , 2 , 0 /
DATA C5H
./ 3HC5H,
.2HA ,520,5140110,5240122,5340123,5440124,20104,5130119,5730163,
. 5330164,5930165,
.3HE1 , 2 , 51 , 52 ,52 , 51 , 2 , 51 , 52 , 52 , 51 ,
.3HE2 , 2 , 52 , 51 ,51 , 52 , 2 , 52 , 51 , 51 , 52 ,
.2HA , 1 , 1 , 1 , 1 , 1 , -1 , -1 , -1 , -1 , -1 ,
.3HE1 , 2 , 51 , 52 ,52 , 51 , -2 ,103 ,101 ,101 ,103 ,
.3HE2 , 2 , 52 , 51 ,51 , 52 , -2 ,101 ,103 ,103 ,101 /
DATA C6H
./ 3HC6H,
.2HAG ,17612,6140111,3140108,2140103,3240133,6540125,10107,20104,
. 3530127,6530137,6130115,3130183,
.3HBG , 1 , -1 , 1 , -1 , 1 , -1 , 1 , -1 , -1 , 1 , 1 , -1 ,
.3HE1G, 2 , 1 , -1 , -2 , -1 , 1 , 2 , -2 , 1 , -1 , -1 , 1 ,
.3HE2G, 2 , -1 , -1 , 2 , -1 , -1 , 2 , 2 , -1 , -1 , -1 , -1 ,
.3HAU , 1 , 1 , 1 , 1 , 1 , 1 , -1 , -1 , -1 , -1 , -1 , -1 ,
.3HBU , 1 , -1 , 1 , -1 , 1 , -1 , -1 , 1 , 1 , -1 , -1 , 1 ,
.3HE1U, 2 , 1 , -1 , -2 , -1 , 1 , -2 , 2 , -1 , 1 , 1 , -1 ,
.3HE2U, 2 , -1 , -1 , 2 , -1 , -1 , -2 , -2 , 1 , 1 , 1 , 1 /
DATA D2H
./ 3HD2H,
.2HAG, 127,2140103,2140102,2140101, 10107, 20104,20105,20106,
.3HB1G, 1 , 1 , -1 , -1 , 1 , 1 , -1 , -1,
.3HB2G, 1 , -1 , 1 , -1 , 1 , -1 , 1 , -1,
.3HB3G, 1 , -1 , -1 , 1 , 1 , -1 , -1 , 1,
.3HAU , 1 , 1 , 1 , 1 , -1 , -1 , -1 , -1,
.3HB1U, 1 , 1 , -1 , -1 , -1 , -1 , 1 , 1,
.3HB2U, 1 , -1 , 1 , -1 , -1 , 1 , -1 , 1,
.3HB3U, 1 , -1 , -1 , 1 , -1 , 1 , 1 , -1/
DATA D3H
./ 3HD3H,
.3HA1 , 153 ,3140208 ,2140301 , 20104 ,3130224 , 20305 ,
.3HA2 , 1 , 1 , -1 , 1 , 1 , -1 ,
.3HE , 2 , -1 , 0 , 2 , -1 , 0 ,
.3HA1 , 1 , 1 , 1 , -1 , -1 , -1 ,
.3HA2 , 1 , 1 , -1 , -1 , -1 , 1 ,
.3HE , 2 , -1 , 0 , -2 , 1 , 0 /
DATA D4H
./ 3HD4H,
.3HA1G ,8575,4140209,2140103,2140201,2140220,10107,4130214,20104,
. 20205,20229,
.3HA2G , 1 , 1 , 1 , -1 , -1 , 1 , 1 , 1 , -1 , -1 ,
.3HB1G , 1 , -1 , 1 , 1 , -1 , 1 , -1 , 1 , 1 , -1 ,
.3HB2G , 1 , -1 , 1 , -1 , 1 , 1 , -1 , 1 , -1 , 1 ,
.3HEG , 2 , 0 , -2 , 0 , 0 , 2 , 0 , -2 , 0 , 0 ,
.3HA1U , 1 , 1 , 1 , 1 , 1 , -1 , -1 , -1 , -1 , -1 ,
.3HA2U , 1 , 1 , 1 , -1 , -1 , -1 , -1 , -1 , 1 , 1 ,
.3HB1U , 1 , -1 , 1 , 1 , -1 , -1 , 1 , -1 , -1 , 1 ,
.3HB2U , 1 , -1 , 1 , -1 , 1 , -1 , 1 , -1 , 1 , -1 ,
.3HEU , 2 , 0 , -2 , 0 , 0 , -2 , 0 , 2 , 0 , 0 /
DATA D5H
./ 3HD5H,
.3HA1 ,537, 5140210, 5240222,2140501,20104,5130219, 5330263,20505,
.3HA2 , 1 , 1 , 1 , -1 , 1 , 1 , 1 , -1 ,
.3HE1 , 2 , 51 , 52 , 0 , 2 , 51 , 52 , 0 ,
.3HE2 , 2 , 52 , 51 , 0 , 2 , 52 , 51 , 0 ,
.3HA1 , 1 , 1 , 1 , 1 , -1 , -1 , -1 , -1 ,
.3HA2 , 1 , 1 , 1 , -1 , -1 , -1 , -1 , 1 ,
.3HE1 , 2 , 51 , 52 , 0 , -2 , 103 , 101 , 0 ,
.3HE2 , 2 , 52 , 51 , 0 , -2 , 101 , 103 , 0 /
DATA D6H
./ 3HD6H,
.3HA1G ,17663,6140211,3140208,2140103,2140301,2140302,10107,20104,
. 6130215,3130238,20306,20305,
.3HA2G , 1, 1, 1, 1, -1, -1, 1, 1, 1, 1, -1, -1,
.3HB1G , 1, -1, 1, -1, 1, -1, 1, -1, 1, -1, 1, -1,
.3HB2G , 1, -1, 1, -1, -1, 1, 1, -1, 1, -1, -1, 1,
.3HE1G , 2, 1, -1, -2, 0, 0, 2, -2, -1, 1, 0, 0,
.3HE2G , 2, -1, -1, 2, 0, 0, 2, 2, -1, -1, 0, 0,
.3HA1U , 1, 1, 1, 1, 1, 1, -1, -1, -1, -1, -1, -1,
.3HA2U , 1, 1, 1, 1, -1, -1, -1, -1, -1, -1, 1, 1,
.3HB1U , 1, -1, 1, -1, 1, -1, -1, 1, -1, 1, -1, 1,
.3HB2U , 1, -1, 1, -1, -1, 1, -1, 1, -1, 1, 1, -1,
.3HE1U , 2, 1, -1, -2, 0, 0, -2, 2, 1, -1, 0, 0,
.3HE2U , 2, -1, -1, 2, 0, 0, -2, -2, 1, 1, 0, 0/
DATA D2D
./ 3HD2D,
.2HA1 , 8244 ,4130214 , 2140103 ,2140220 ,20205 ,
.2HA2 , 1 , 1 , 1 , -1 , -1 ,
.2HB1 , 1 , -1 , 1 , 1 , -1 ,
.2HB2 , 1 , -1 , 1 , -1 , 1 ,
.2HE , 2 , 0 , -2 , 0 , 0 /
DATA D3D
./ 3HD3D,
.3HA1G,16594 ,3140208 ,2140302 , 10107 ,6130215 , 20305 ,
.3HA2G, 1 , 1 , -1 , 1 , 1 , -1 ,
.3HEG , 2 , -1 , 0 , 2 , -1 , 0 ,
.3HA1U, 1 , 1 , 1 , -1 , -1 , -1 ,
.3HA2U, 1 , 1 , -1 , -1 , -1 , 1 ,
.3HEU , 2 , -1 , 0 , -2 , 1 , 0 /
DATA D4D
./ 3HD4D,
.3HA1 ,33076,8130216 ,4140209, 8330223,2140103,20405,2140426,
.3HA2 , 1 , 1 , 1 , 1 , 1 , -1 , -1 ,
.3HB1 , 1 , -1 , 1 , -1 , 1 , -1 , 1 ,
.3HB2 , 1 , -1 , 1 , -1 , 1 , 1 , -1 ,
.3HE1 , 2 , 81 , 0 , 83 , -2 , 0 , 0 ,
.3HE2 , 2 , 0 , -2 , 0 , 2 , 0 , 0 ,
.3HE3 , 2 , 83 , 0 , 81 , -2 , 0 , 0 /
DATA D5D
./ 3HD5D,
.3HA1G ,66130,5140210,5240222,2140502,10107,10130217,
. 10330226,20505,
.3HA2G , 1 , 1 , 1 , -1 , 1 , 1 , 1 , -1 ,
.3HE1G , 2 , 51 , 52 , 0 , 2 , 52 , 51 , 0 ,
.3HE2G , 2 , 52 , 51 , 0 , 2 , 51 , 52 , 0 ,
.3HA1U , 1 , 1 , 1 , 1 , -1 , -1 , -1 , -1 ,
.3HA2U , 1 , 1 , 1 , -1 , -1 , -1 , -1 , 1 ,
.3HE1U , 2 , 51 , 52 , 0 , -2 , 101 , 103 , 0 ,
.3HE2U , 2 , 52 , 51 , 0 , -2 , 103 , 101 , 0 /
DATA D6D
./ 3HD6D,
.2HA1 ,140468,12130218,6140211,4130214,3140208,12530225,2140103,
. 20605,2140620,
.3HA2 , 1 , 1 , 1 , 1 , 1 , 1 , 1 ,-1 ,-1 ,
.3HB1 , 1 , -1 , 1 ,-1 , 1 , -1 , 1 ,-1 , 1 ,
.3HB2 , 1 , -1 , 1 ,-1 , 1 , -1 , 1 , 1 ,-1 ,
.3HE1 , 2 , 121 , 1 , 0 ,-1 , 125 ,-2 , 0 , 0 ,
.3HE2 , 2 , 1 ,-1 ,-2 ,-1 , 1 , 2 , 0 , 0 ,
.3HE3 , 2 , 0 ,-2 , 0 , 2 , 0 ,-2 , 0 , 0 ,
.3HE4 , 2 , -1 ,-1 , 2 ,-1 , -1 , 2 , 0 , 0 ,
.3HE5 , 2 , 125 , 1 , 0 ,-1 , 121 ,-2 , 0 , 0 /
DATA S4
./ 3HS4 ,
.4HA , 8196 , 4130114, 2140103, 4330123 ,
.4HB , 1 , -1 , 1 , -1 ,
.4HE , 2 , 0 , -2 , 0 /
DATA S6
./ 3HS6 ,
.3HAG ,16576 ,3140108 ,3240122 , 10107 , 6530124 , 6130115 ,
.3HEG , 2 , -1 , -1 , 2 , -1 , -1 ,
.3HAU , 1 , 1 , 1 , -1 , -1 , -1 ,
.3HEU , 2 , -1 , -1 , -2 , 1 , 1 /
DATA S8
./ 3HS8 ,
.3HA ,33028,8130116,4140109,8330123,2140103,8530125,4340135,
. 8730127,
.3HB , 1, -1 , 1, -1 , 1, -1 , 1, -1 ,
.3HE1 , 2, 81 , 0, 83 ,-2, 83 , 0, 81 ,
.3HE2 , 2, 0 ,-2, 0 , 2, 0 ,-2, 0 ,
.3HE3 , 2, 83 , 0, 81 ,-2, 81 , 0, 83 /
DATA TD
./ 3HTD ,
.2HA1 ,270516 , 3140808, 2140303, 4130614, 20605 ,
.2HA2 , 1 , 1 , 1 , -1 , -1 ,
.2HE , 2 , -1 , 2 , 0 , 0 ,
.2HT1 , 3 , 0 , -1 , 1 , -1 ,
.2HT2 , 3 , 0 , -1 , -1 , 1 /
DATA OH
./ 3HOH ,
.3HA1G ,287231,3140808,2140601,4140609,2140303,10107,4130614,
. 6130815,20304,20605,
.3HA2G , 1 , 1 , -1 , -1 , 1 , 1 , -1 , 1 , 1 , -1 ,
.3HEG , 2 , -1 , 0 , 0 , 2 , 2 , 0 , -1 , 2 , 0 ,
.3HT1G , 3 , 0 , -1 , 1 , -1 , 3 , 1 , 0 , -1 , -1 ,
.3HT2G , 3 , 0 , 1 , -1 , -1 , 3 , -1 , 0 , -1 , 1 ,
.3HA1U , 1 , 1 , 1 , 1 , 1 , -1 , -1 , -1 , -1 , -1 ,
.3HA2U , 1 , 1 , -1 , -1 , 1 , -1 , 1 , -1 , -1 , 1 ,
.3HEU , 2 , -1 , 0 , 0 , 2 , -2 , 0 , 1 , -2 , 0 ,
.3HT1U , 3 , 0 , -1 , 1 , -1 , -3 , -1 , 0 , 1 , 1 ,
.3HT2U , 3 , 0 , 1 , -1 , -1 , -3 , 1 , 0 , 1 , -1 /
DATA IH
./ 3HIH ,
.3HAG ,344786,5141210,5241222,3142008,2141502,10107,10131217,
. 10331227,6132015,21505,
.3HT1G,3, 101 , 103 , 0,-1, 3, 103 , 101 , 0 ,-1 ,
.3HT2G,3, 103 , 101 , 0,-1, 3, 101 , 103 , 0 ,-1 ,
.3HGG ,4, -1 , -1 , 1, 0, 4, -1 , -1 , 1 , 0 ,
.3HHG ,5, 0 , 0 ,-1, 1, 5, 0 , 0 ,-1 , 1 ,
.3HAU ,1, 1 , 1 , 1, 1,-1, -1 , -1 ,-1 ,-1 ,
.3HT1U,3, 101 , 103 , 0,-1,-3, 51 , 52 , 0 , 1 ,
.3HT2U,3, 103 , 101 , 0,-1,-3, 52 , 51 , 0 , 1 ,
.3HGU ,4, -1 , -1 , 1, 0,-4, 1 , 1 ,-1 , 0 ,
.3HHU ,5, 0 , 0 ,-1, 1,-5, 0 , 0 , 1 ,-1 /
DATA CV
./ 3HC*V,
.3HSI , 524340 , 4140109 ,
.3HPI , 2 , 0 ,
.3HDE , 2 , -2 /
DATA DH
./ 3HD*H,
.3HSIG , 524415 , 4140109 , 10107 ,
.3HPIG , 2 , 0 , 2 ,
.3HDEG , 2 , -2 , 2 ,
.3HSIU , 1 , 1 , -1 ,
.3HPIU , 2 , 0 , -2 ,
.3HDEU , 2 , -2 , -2 /
WRITE(6,'('' == symtrz.f R00008 =='')')
SIG=1.D0
I=IGROUP
IF(NCODE.LT.0) GOTO 2
IGROUP=0
DO 1 I=1,43
ICHECK=J(I)/10000
ICHECK=J(I)-10000*ICHECK+2
ICHECK=JTAB(ICHECK)
IF(ICHECK.EQ.NCODE) GOTO 2
1 CONTINUE
RETURN
2 IGROUP=I
JGROUP=J(IGROUP)
J1=JGROUP/1000000
KDIM=JGROUP-1000000*J1
I1=KDIM/10000
JGROUP=KDIM-10000*I1
NAME=JTAB(JGROUP)
SIG=ISIGMA(IGROUP)
J2=0
DO 4 I=1,I1
JGROUP=JGROUP+1
JX(1,I)=JTAB(JGROUP)
DO 4 K=1,J1
JGROUP=JGROUP+1
BUFF=JTAB(JGROUP)
IF(I.GT.1) GOTO 3
JX(2,K)=JTAB(JGROUP)/100
JX(3,K)=JTAB(JGROUP)-100*JX(2,K)
JX(4,K)=JX(2,K)/100
JX(5,K)=JX(2,K)-100*JX(4,K)
JX(2,K)=JX(5,K)
JX(5,K)=JX(4,K)/10
JX(4,K)=JX(4,K)-10*JX(5,K)
JX(2,1)=1
JX(3,1)=0
J2=J2+JX(2,K)
BUFF=1.D0
3 IF(BUFF.LT.10.) GOTO 4
NZZ=JTAB(JGROUP)
NZ=NZZ/10
FZ=NZ
FN=NZZ-10*NZ
BUFF=2.D0*COS(6.283185307179D0*FN/FZ)
4 T(I,K)=BUFF
LINA=IGROUP-41
RETURN
END
C
C================================================================
C
SUBROUTINE R00009(NAT,COORD)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
PARAMETER (MXDIM=MAXPAR+NUMATM)
COMMON /S00001/ T(12,12),JX(7,12),LINA,I1,J1,J2
COMMON /S00002/ NUMAT,NORBS,NADIM,NCDIM,IQUAL,NDORBS,IERROR
COMMON /S00003/ IELEM(20),ELEM(3,3,20),CUB(3,3),JELEM(20,NUMATM)
COMMON /S00004/ SHIFT(3),R(3,3),VECT(2,MXDIM)
DIMENSION HELP(3,3),NAT(NUMATM),COORD(3,NUMATM)
WRITE(6,'('' == symtrz.f R00009 =='')')
DO 1 I=1,3
DO 1 J=1,NUMAT
1 COORD(I,J)=COORD(I,J)-SHIFT(I)
CALL R00005(COORD,1)
IF(J1.LT.2) RETURN
DO 5 I=2,J1
JOTA=JX(3,I)
JOT=1
IF(JOTA.LE.20) GOTO 2
JOTB=JOTA/10
JOT=JOTA-10*JOTB
JOTA=JX(3,JOTB)
2 CALL R00006(JOTA,I)
IF(JOT.EQ.1) GOTO 5
DO 3 J=1,3
DO 3 K=1,3
HELP(J,K)=0.D0
DO 3 L=1,3
3 HELP(J,K)=HELP(J,K)+ELEM(J,L,JOT)*ELEM(L,K,I)
DO 4 J=1,3
DO 4 K=1,3
4 ELEM(J,K,I)=HELP(J,K)
5 CONTINUE
DO 6 I=2,J1
CALL R00007(NAT,COORD,I)
JX(6,I)=IQUAL
IF(IELEM(I).LT.1) IERROR=5
6 CONTINUE
CALL R00005(COORD,-1)
DO 7 I=1,3
DO 7 J=1,NUMAT
7 COORD(I,J)=COORD(I,J)+SHIFT(I)
RETURN
END
C
C===================================================================
C
SUBROUTINE R00010(COEFF,NTYPE,ICOUNT,NCDUM)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
PARAMETER (MXDIM=MAXPAR+NUMATM)
CHARACTER*4 NAME,ISTA
COMMON /S00001/ T(12,12),JX(7,12),LINA,I1,J1,J2
COMMON /S00002/ NUMAT,NORBS,NADIM,NCDIM,IQUAL,NDORBS,IERROR
COMMON /S00003/ IELEM(20),ELEM(3,3,20),CUB(3,3),JELEM(20,NUMATM)
COMMON /S00004/ SHIFT(3),R(3,3),VECT(2,MXDIM)
COMMON/SYMRES/TRANS,RTR,SIG,NAME,NAMO(MXDIM),INDEX(MXDIM),ISTA(2)
DIMENSION NTYPE(MXDIM),COEFF(NCDUM,NCDUM)
DIMENSION CHAR(12),ICOUNT(12)
DATA TOLER,IFRA / 0.1, '????'/
C
WRITE(6,'('' == symtrz.f R00010 =='')')
NDORBS=0
DO 1 I=1,I1
1 ICOUNT(I)=0
NAMES=IFRA
IF(J1.EQ.1) NAMES=JX(1,1)
DO 2 I=1,NORBS
INDEX(I)=I
2 NAMO(I)=NAMES
IF(J1.EQ.1) RETURN
IF(IERROR.GT.0) RETURN
IFOUND=0
I=0
3 IK=I+1
DO 4 J=1,J1
4 CHAR(J)=0.D0
5 I=I+1
IF(I.GT.NORBS) GOTO 10
DO 6 J=1,J1
CHAR(J)=CHAR(J)+R00011(COEFF,NTYPE,I,J,NCDUM)
IF(CHAR(J).GT.10.) GOTO 3
6 CONTINUE
DO 9 K=1,I1
DO 7 J=1,J1
CHECK=ABS(CHAR(J)-T(K,J))
IF(CHECK.GT.TOLER) GOTO 9
7 CONTINUE
ICOUNT(K)=ICOUNT(K)+1
DO 8 J=IK,I
IFOUND=IFOUND+1
INDEX(J)=ICOUNT(K)
8 NAMO(J)=JX(1,K)
GOTO 3
9 CONTINUE
GOTO 5
10 IF(IFOUND.NE.NORBS) IERROR=99
RETURN
END
C
C======================================================================
C
FUNCTION R00011(COEFF,NTYPE,JORB,IOPER,NCDUM)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
PARAMETER (MXDIM=MAXPAR+NUMATM)
COMMON /S00002/ NUMAT,NORBS,NADIM,NCDIM,IQUAL,NDORBS,IERROR
COMMON /S00003/ IELEM(20),ELEM(3,3,20),CUB(3,3),JELEM(20,NUMATM)
COMMON /S00004/ SHIFT(3),R(3,3),VECT(2,MXDIM)
DIMENSION NTYPE(MXDIM),COEFF(NCDUM,NCDUM),E(3,3,20)
DIMENSION H(5),P(3),D(5),IP(2,3),ID(2,5),LOC(2,50)
EQUIVALENCE (ELEM(1,1,1),E(1,1,1))
WRITE(6,'('' == symtrz.f R00011 =='')')
R00011=1.D0
IF(IOPER.EQ.1) RETURN
DO 1 I=1,NORBS
VECT(1,I)=0.D0
1 VECT(2,I)=0.D0
DO 13 IATOM=1,NUMAT
JATOM=JELEM(IOPER,IATOM)
KI=0
KJ=0
DO 3 I=1,NORBS
ICHECK=NTYPE(I)/100
IF(ICHECK.NE.IATOM) GOTO 2
KI=KI+1
LOC(1,KI)=I
2 IF(ICHECK.NE.JATOM) GOTO 3
KJ=KJ+1
LOC(2,KJ)=I
3 CONTINUE
IBASE=KI
DO 4 I=1,IBASE
ICHECK=LOC(1,I)
ITEST=NTYPE(ICHECK)-10*(NTYPE(ICHECK)/10)
IF(ITEST.GT.0) GOTO 4
JCHECK=LOC(2,I)
LOC(1,I)=0
KI=KI-1
VECT(1,ICHECK)=COEFF(ICHECK,JORB)
VECT(2,JCHECK)=COEFF(ICHECK,JORB)
4 CONTINUE
MINUS=100*IATOM
5 IF(KI.LT.3) GOTO 13
DO 6 I=1,3
IP(1,I)=0
6 ID(1,I)=0
ID(1,4)=0
ID(1,5)=0
NQZP=-1
NQZD=-1
DO 9 I=1,IBASE
IF(LOC(1,I).LT.1) GOTO 9
ICHECK=LOC(1,I)
ITEST=NTYPE(ICHECK)
INQZ=(ITEST-MINUS)/10
ILQZ=ITEST-10*(ITEST/10)
IF(ILQZ.GT.8) GOTO 8
IF(ILQZ.GT.3) GOTO 7
IF(NQZP.LT.0) NQZP=INQZ
IF(INQZ.NE.NQZP) GOTO 9
P(ILQZ)=COEFF(ICHECK,JORB)
IP(1,ILQZ)=LOC(1,I)
IP(2,ILQZ)=LOC(2,I)
GOTO 8
7 IF(NQZD.LT.0) NQZD=INQZ
IF(INQZ.NE.NQZD) GOTO 9
ILQZ=ILQZ-3
D(ILQZ)=COEFF(ICHECK,JORB)
ID(1,ILQZ)=LOC(1,I)
ID(2,ILQZ)=LOC(2,I)
8 LOC(1,I)=0
KI=KI-1
9 CONTINUE
IF(NQZP.LT.0) GOTO 11
H(1)=R(1,1)*P(1)+R(2,1)*P(2)+R(3,1)*P(3)
H(2)=R(1,2)*P(1)+R(2,2)*P(2)+R(3,2)*P(3)
H(3)=R(1,3)*P(1)+R(2,3)*P(2)+R(3,3)*P(3)
P(1)=E(1,1,IOPER)*H(1)+E(1,2,IOPER)*H(2)+E(1,3,IOPER)*H(3)
P(2)=E(2,1,IOPER)*H(1)+E(2,2,IOPER)*H(2)+E(2,3,IOPER)*H(3)
P(3)=E(3,1,IOPER)*H(1)+E(3,2,IOPER)*H(2)+E(3,3,IOPER)*H(3)
DO 10 I=1,3
IF(IP(1,I).LT.1) GOTO 16
II=IP(1,I)
JJ=IP(2,I)
VECT(1,II)=H(I)
10 VECT(2,JJ)=P(I)
11 IF(NQZD.LT.0) GOTO 5
CALL R00012(D,H,IOPER)
DO 12 I=1,5
IF(ID(1,I).LT.1) GOTO 16
II=ID(1,I)
JJ=ID(2,I)
VECT(1,II)=H(I)
12 VECT(2,JJ)=D(I)
KI=KI-5
GOTO 5
13 CONTINUE
C1=0.D0
C2=0.D0
DO 14 I=1,NORBS
C1=C1+VECT(1,I)*VECT(1,I)
14 C2=C2+VECT(1,I)*VECT(2,I)
IF(ABS(C1).LT.1.E-5) GOTO 15
R00011=C2/C1
RETURN
15 R00011=100.D0
RETURN
16 IERROR=98
RETURN
END
C
C=======================================================================
C
SUBROUTINE R00012(D,H,IOPER)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
PARAMETER (MXDIM=MAXPAR+NUMATM)
COMMON /S00001/ T(12,12),JX(7,12),LINA,I1,J1,J2
COMMON /S00002/ NUMAT,NORBS,NADIM,NCDIM,IQUAL,NDORBS,IERROR
COMMON /S00003/ IELEM(20),ELEM(3,3,20),CUB(3,3),JELEM(20,NUMATM)
COMMON /S00004/ SHIFT(3),R(3,3),VECT(2,MXDIM)
DIMENSION D(5),H(5),T1(5,5,12),S(3,3)
CHARACTER JX*4
WRITE(6,'('' == symtrz.f R00012 =='')')
IF(NDORBS.GT.0) GOTO 4
NDORBS=1
DO 1 I=1,3
DO 1 J=1,3
1 S(I,J)=R(I,J)
CALL R00013(S,T1,1)
DO 3 K=2,J1
DO 2 I=1,3
DO 2 J=1,3
2 S(I,J)=ELEM(I,J,K)
CALL R00013(S,T1,K)
3 CONTINUE
4 DO 5 I=1,5
H(I)=0.D0
DO 5 J=1,5
5 H(I)=H(I)+T1(I,J,1)*D(J)
DO 6 I=1,5
D(I)=0.D0
DO 6 J=1,5
6 D(I)=D(I)+T1(I,J,IOPER)*H(J)
RETURN
END
C
C=================================================================
C
SUBROUTINE R00013(R,T,IOPER)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
DIMENSION R(3,3),T(5,5,12),F(2,4)
LOGICAL RIGHT
DATA PI,TOL,S12 / 3.1415926536D0 ,0.001D0,3.46410161513D0 /
DATA S3,ONE / 1.73205080756D0 , 1.D0 /
WRITE(6,'('' == symtrz.f R00013 =='')')
R1=R(2,1)*R(3,2)-R(3,1)*R(2,2)
R2=R(3,1)*R(1,2)-R(1,1)*R(3,2)
R3=R(1,1)*R(2,2)-R(2,1)*R(1,2)
CHECK=R1*R(1,3)+R2*R(2,3)+R3*R(3,3)
RIGHT=CHECK.GT.0.
R(1,3)=R1
R(2,3)=R2
R(3,3)=R3
ARG=R3
IF(ABS(ARG).GT.ONE) ARG=SIGN(ONE,ARG)
B= ACOS(ARG)
SINA=SQRT(1.D0-ARG*ARG)
IF(SINA.LT.TOL) GOTO 1
ARG=R(3,2)/SINA
IF(ABS(ARG).GT.ONE) ARG=SIGN(ONE,ARG)
G= ASIN(ARG)
ARG=R(2,3)/SINA
IF(ABS(ARG).GT.ONE) ARG=SIGN(ONE,ARG)
A= ASIN(ARG)
GOTO 2
1 ARG=R(1,2)
IF(ABS(ARG).GT.ONE) ARG=SIGN(ONE,ARG)
G= ASIN(ARG)
A=0.D0
2 F(1,1)=A
F(1,2)=A
F(1,3)=PI-A
F(1,4)=PI-A
F(2,1)=G
F(2,3)=G
F(2,2)=PI-G
F(2,4)=PI-G
DO 3 I=1,4
A=F(1,I)
G=F(2,I)
CHECK=ABS(SIN(B)*COS(A)+R(1,3))
IF(CHECK.GT.TOL) GOTO 3
CHECK=-SIN(G)*COS(B)*SIN(A)+COS(G)*COS(A)
IF(ABS(CHECK-R(2,2)).GT.TOL) GOTO 3
CHECK=SIN(A)*COS(G)+COS(A)*COS(B)*SIN(G)
IF(ABS(CHECK-R(1,2)).LE.TOL) GOTO 4
3 CONTINUE
4 G=-G
A=-A
B=-B
E1=COS(B*0.5D0)
X1=-SIN(B*0.5D0)
E2=E1*E1
E3=E1*E2
E4=E2*E2
X2=X1*X1
X3=X1*X2
X4=X2*X2
TA=2.D0*A
TG=2.D0*G
T(1,1,IOPER)=E4*COS(TA+TG)+X4*COS(TA-TG)
T(1,2,IOPER)=2.D0*E3*X1*COS(A+TG)-2.D0*E1*X3*COS(A-TG)
T(1,3,IOPER)=2.D0*S3*E2*X2*COS(TG)
T(1,4,IOPER)=2.D0*E3*X1*SIN(A+TG)-2.D0*E1*X3*SIN(A-TG)
T(1,5,IOPER)=E4*SIN(TA+TG)+X4*SIN(TA-TG)
T(2,1,IOPER)=2.D0*E1*X3*COS(TA-G)-2.D0*E3*X1*COS(TA+G)
T(2,2,IOPER)=(E4-3.D0*E2*X2)*COS(A+G)-(3.D0*E2*X2-X4)*COS(A-G)
T(2,3,IOPER)=2.D0*S3*(E3*X1-E1*X3)*COS(G)
T(2,4,IOPER)=(E4-3.D0*E2*X2)*SIN(A+G)-(3.D0*E2*X2-X4)*SIN(A-G)
T(2,5,IOPER)=-2.D0*E3*X1*SIN(TA+G)+2.D0*E1*X3*SIN(TA-G)
T(3,1,IOPER)=S12*E2*X2*COS(TA)
T(3,2,IOPER)=-S12*(E3*X1-E1*X3)*COS(A)
T(3,3,IOPER)=E4-4.D0*E2*X2+X4
T(3,4,IOPER)=-S12*(E3*X1-E1*X3)*SIN(A)
T(3,5,IOPER)=S12*E2*X2*SIN(TA)
T(4,1,IOPER)=2.D0*E1*X3*SIN(TA-G)+2.D0*E3*X1*SIN(TA+G)
T(4,2,IOPER)=-(E4-3.D0*E2*X2)*SIN(A+G)-(3.D0*E2*X2-X4)*SIN(A-G)
T(4,3,IOPER)=-2.D0*S3*(E3*X1-E1*X3)*SIN(G)
T(4,4,IOPER)=(E4-3.D0*E2*X2)*COS(A+G)+(3.D0*E2*X2-X4)*COS(A-G)
T(4,5,IOPER)=-2.D0*E3*X1*COS(TA+G)-2.D0*E1*X3*COS(TA-G)
T(5,1,IOPER)=-E4*SIN(TA+TG)+X4*SIN(TA-TG)
T(5,2,IOPER)=-2.D0*E3*X1*SIN(A+TG)-2.D0*E1*X3*SIN(A-TG)
T(5,3,IOPER)=-2.D0*S3*E2*X2*SIN(TG)
T(5,4,IOPER)=2.D0*E3*X1*COS(A+TG)+2.D0*E1*X3*COS(A-TG)
T(5,5,IOPER)=E4*COS(TA+TG)-X4*COS(TA-TG)
IF(RIGHT) RETURN
DO 5 I=1,5
T(2,I,IOPER)=-T(2,I,IOPER)
5 T(4,I,IOPER)=-T(4,I,IOPER)
RETURN
END
C
C======================================================================
C
SUBROUTINE R00015(F,V,EW)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
DIMENSION F(6),A(3,3),V(3,3),EW(3)
DATA TOLER /1.E-6 /
WRITE(6,'('' == symtrz.f R00015 =='')')
N=3
IJ=0
DO 2 J=1,N
DO 1 I=1,J
IJ=IJ+1
A(I,J)=F(IJ)
A(J,I)=F(IJ)
V(I,J)=0.D0
1 V(J,I)=0.D0
2 V(J,J)=1.D0
N1=N-1
ZETA=10.D0
3 SS=0.D0
DO 4 J=1,N1
DO 4 I=J,N1
IRG=I+1
4 SS=SS+ABS(A(IRG,J))
IF(SS-TOLER) 21,21,5
5 TAU=0.D0
DO 20 I=1,N
I1=I+1
IF(N-I1) 20,6,6
6 DO 19 J=I1,N
IF(ABS(A(J,I)).LT.1.E-30) GOTO 19
THETA=0.5D0*(A(J,J)-A(I,I))/A(J,I)
IF(ABS(THETA)-ZETA) 7,7,19
7 T=1.D0
IF(THETA) 8,9,9
8 T=-1.D0
9 T=1.D0/(THETA+T*SQRT(1.D0+THETA*THETA))
C=1.D0/SQRT(1.D0+T*T)
S=C*T
H=2.D0*A(J,I)
HC=S*H*(S*THETA-C)
A(I,I)=A(I,I)+HC
A(J,J)=A(J,J)-HC
A(J,I)=-H*C*(S*THETA-0.5D0*(C-S*S/C))
TAU=TAU+1.D0
IF(I.LT.2) GOTO 11
DO 10 IG=2,I
IRS=IG-1
H=C*A(I,IRS)-S*A(J,IRS)
A(J,IRS)=S*A(I,IRS)+C*A(J,IRS)
10 A(I,IRS)=H
11 L=J-1
IF(L-I1) 14,12,12
12 DO 13 IG=I1,L
H=C*A(IG,I)-S*A(J,IG)
A(J,IG)=S*A(IG,I)+C*A(J,IG)
13 A(IG,I)=H
14 IF(N1-J) 17,15,15
15 DO 16 IG=J,N1
ILG=IG+1
H=C*A(ILG,I)-S*A(ILG,J)
A(ILG,J)=S*A(ILG,I)+C*A(ILG,J)
16 A(ILG,I)=H
17 DO 18 IG=1,N
H=C*V(IG,I)-S*V(IG,J)
V(IG,J)=S*V(IG,I)+C*V(IG,J)
18 V(IG,I)=H
19 CONTINUE
20 CONTINUE
H=0.5D0*FLOAT(N*(N-1))
ZETA=ZETA**(2.5D0-TAU/H)
GOTO 3
21 DO 22 J=1,N
22 EW(J)=A(J,J)
N1=N-1
23 NT=0
DO 26 J=1,N1
JRG=J+1
IF(EW(J)-EW(JRG)) 26,26,24
24 BUFFER=EW(J)
EW(J)=EW(JRG)
EW(JRG)=BUFFER
DO 25 I=1,N
BUFFER=V(I,JRG)
V(I,JRG)=V(I,J)
25 V(I,J)=BUFFER
NT=1
26 CONTINUE
N1=N1-1
IF(NT) 23,27,23
27 RETURN
END
C
C===================================================================
C
SUBROUTINE R00016
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
PARAMETER (MXDIM=MAXPAR+NUMATM)
CHARACTER*4 NAME,NAMO,ISTA
COMMON /S00001/ T(12,12),JX(7,12),LINA,I1,J1,J2
COMMON /S00002/ NUMAT,NORBS,NADIM,NCDIM,IQUAL,NDORBS,IERROR
COMMON /SYMINF/ IBASE(2,12),NBASE,IVIBRO(2,12),IVIB
COMMON/SYMRES/TRANS,RTR,SIG,NAME,NAMO(MXDIM),INDEX(MXDIM),ISTA(2)
DIMENSION CHAR(12),COEFF(12)
WRITE(6,'('' == symtrz.f R00016 =='')')
IVIBRA=3*NUMAT-6
IF(LINA.GT.0) GOTO 8
CHAR(1)=IVIBRA
IVIB=0
IF(J1.LT.2) RETURN
DO 5 I=2,J1
JUMP=JX(4,I)
GOTO (1,2,3,4),JUMP
1 CHAR(I)=-3*JX(6,I)
GOTO 5
2 CHAR(I)=JX(6,I)
GOTO 5
3 JP=JX(5,I)/10
JK=JX(5,I)-10*JP
ANGLE=2.D0*COS(6.283185308D0*DBLE(JK)/DBLE(JP))
CHAR(I)=DBLE(JX(6,I))*(ANGLE-1.D0)
GOTO 5
4 JP=JX(5,I)/10
JK=JX(5,I)-10*JP
ANGLE=2.D0*COS(6.283185308D0*DBLE(JK)/DBLE(JP))
CHAR(I)=DBLE(JX(6,I)-2)*(ANGLE+1.D0)
5 CHAR(I)=CHAR(I)*DBLE(JX(2,I))
ORDER=DBLE(J2)
DO 7 I=1,I1
COEFF(I)=0.1D0
DO 6 J=1,J1
6 COEFF(I)=COEFF(I)+CHAR(J)*T(I,J)/ORDER
IF(COEFF(I).LT.1.) GOTO 7
IDEGEN= T(I,1)+0.1D0
IVIB=IVIB+1
IVIBRO(1,IVIB)= COEFF(I)
IF(I1.NE.J1) IVIBRO(1,IVIB)= COEFF(I) /IDEGEN
IVIBRO(2,IVIB)=JX(1,I)
7 CONTINUE
RETURN
8 IVIBRA=IVIBRA+1
GOTO(9,10),LINA
9 IVIBRO(1,1)=NUMAT-1
IVIBRO(2,1)=JX(1,1)
IVIBRO(1,2)=NUMAT-2
IVIBRO(2,2)=JX(1,2)
IVIB=2
IF(NUMAT.LT.3) IVIB=1
RETURN
10 ICENT=JX(6,3)
IVIBRO(1,1)=(NUMAT-ICENT)/2
IVIBRO(2,1)=JX(1,1)
IVIB=2
IVIBRO(1,2)=(NUMAT-2-ICENT)/2
IVIBRO(2,2)=JX(1,2)
IF(IVIBRO(1,2).GT.0) IVIB=3
IVIBRO(1,IVIB)=(NUMAT-2+ICENT)/2
IVIBRO(2,IVIB)=JX(1,4)
IF(IVIBRO(1,IVIB).GT.0) IVIB=IVIB+1
IVIBRO(1,IVIB)=(NUMAT-2+ICENT)/2
IVIBRO(2,IVIB)=JX(1,5)
IF(IVIBRO(1,IVIB).LT.1) IVIB=IVIB-1
RETURN
END
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