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[/] [openrisc/] [trunk/] [gnu-stable/] [gcc-4.5.1/] [gcc/] [testsuite/] [gfortran.fortran-torture/] [compile/] [pr32663.f] - Blame information for rev 859

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Line No. Rev Author Line
1 303 jeremybenn 
      SUBROUTINE DIMOID(DEN,RLMO,SSQU,STRI,ATMU,IATM,IWHI,MAPT,INAT,
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     *   IATB,L1,L2,M1,M2,NATS,NOSI,NCAT,NSWE)
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C
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      IMPLICIT DOUBLE PRECISION(A-H,O-Z)
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C
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      DIMENSION RLMO(L1,L1),SSQU(L1,L1),STRI(L2),ATMU(NATS),DEN(M2)
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      DIMENSION IATM(NATS,M1),IWHI(M1+NATS),MAPT(M1),INAT(M1+NATS)
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      DIMENSION IATB(NATS,M1)
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C
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      PARAMETER (MXATM=500, MXSH=1000, MXGTOT=5000, MXAO=2047)
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C
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      LOGICAL GOPARR,DSKWRK,MASWRK
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C
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      COMMON /INFOA / NAT,ICH,MUL,NUM,NQMT,NE,NA,NB,
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     *                ZAN(MXATM),C(3,MXATM)
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      COMMON /IOFILE/ IR,IW,IP,IJKO,IJKT,IDAF,NAV,IODA(400)
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      COMMON /NSHEL / EX(MXGTOT),CS(MXGTOT),CP(MXGTOT),CD(MXGTOT),
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     *                CF(MXGTOT),CG(MXGTOT),
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     *                KSTART(MXSH),KATOM(MXSH),KTYPE(MXSH),
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     *                KNG(MXSH),KLOC(MXSH),KMIN(MXSH),
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     *                KMAX(MXSH),NSHELL
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      COMMON /OPTLOC/ CVGLOC,MAXLOC,IPRTLO,ISYMLO,IFCORE,NOUTA,NOUTB,
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     *                MOOUTA(MXAO),MOOUTB(MXAO)
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      COMMON /PAR   / ME,MASTER,NPROC,IBTYP,IPTIM,GOPARR,DSKWRK,MASWRK
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      COMMON /RUNLAB/ TITLE(10),A(MXATM),B(MXATM),BFLAB(MXAO)
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C
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C
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      DO 920 II=1,M1
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         INAT(II) = 0
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  920 CONTINUE
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C
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      DO 900 IO = NOUTA+1,NUMLOC
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         IZ = IO - NOUTA
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         DO 895 II=NST,NEND
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            ATMU(II) = 0.0D+00
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            IATM(II,IZ) = 0
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  895    CONTINUE
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         IFUNC = 0
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         DO 890 ISHELL = 1,NSHELL
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            IAT = KATOM(ISHELL)
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            IST = KMIN(ISHELL)
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            IEN = KMAX(ISHELL)
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            DO 880 INO = IST,IEN
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               IFUNC = IFUNC + 1
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               IF (IAT.LT.NST.OR.IAT.GT.NEND) GOTO 880
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               ZINT  = 0.0D+00
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               DO 870 II = 1,L1
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                  ZINT = ZINT + RLMO(II,IO)*SSQU(II,IFUNC)
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  870          CONTINUE
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               ATMU(IAT) = ATMU(IAT) + RLMO(IFUNC,IO)*ZINT
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  880       CONTINUE
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  890    CONTINUE
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         IF (MASWRK) WRITE(IW,9010) IZ,(ATMU(II),II=NST,NEND)
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  900 CONTINUE
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C
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      NOSI = 0
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      DO 700 II=1,M1
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         NO=0
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         DO 720 JJ=1,NAT
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            NO = NO + 1
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  720    CONTINUE
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  740    CONTINUE
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         IF (NO.GT.1.OR.NO.EQ.0) THEN
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            NOSI = NOSI + 1
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            IWHI(NOSI) = II
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         ENDIF
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        IF (MASWRK)
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     *     WRITE(IW,9030) II,(IATM(J,II),A(IATM(J,II)),J=1,NO)
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  700 CONTINUE
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C
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      IF (MASWRK) THEN
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         WRITE(IW,9035) NOSI
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         IF (NOSI.GT.0) THEN
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            WRITE(IW,9040) (IWHI(I),I=1,NOSI)
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            WRITE(IW,9040)
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         ELSE
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            WRITE(IW,9040)
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         ENDIF
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      ENDIF
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C
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      CALL DCOPY(L1*L1,RLMO,1,SSQU,1)
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      CALL DCOPY(M2,DEN,1,STRI,1)
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C
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      IP2 = NOUTA
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      IS2 = M1+NOUTA-NOSI
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      DO 695 II=1,NAT
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         INAT(II) = 0
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  695 CONTINUE
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C
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      DO 690 IAT=1,NAT
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         DO 680 IORB=1,M1
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            IP1 = IORB + NOUTA
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            IF (IATM(1,IORB).NE.IAT) GOTO 680
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            IF (IATM(2,IORB).NE.0) GOTO 680
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            INAT(IAT) = INAT(IAT) + 1
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            IP2 = IP2 + 1
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            CALL DCOPY(L1,SSQU(1,IP1),1,RLMO(1,IP2),1)
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            CALL ICOPY(NAT,IATM(1,IORB),1,IATB(1,IP2-NOUTA),1)
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            MAPT(IORB) = IP2-NOUTA
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  680    CONTINUE
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         DO 670 IORB=1,NOSI
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            IS1 = IWHI(IORB) + NOUTA
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            IF (IAT.EQ.NAT.AND.IATM(1,IWHI(IORB)).EQ.0) GOTO 675
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            IF (IATM(1,IWHI(IORB)).NE.IAT) GOTO 670
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  675       CONTINUE
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            IS2 = IS2 + 1
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            MAPT(IWHI(IORB)) = IS2-NOUTA
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  670    CONTINUE
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  690 CONTINUE
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C
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      NSWE = 0
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      NCAT = 0
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      LASP = 1
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      NLAST = 0
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      DO 620 II=1,NAT
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         NSWE = NSWE + (IWHI(II)*(IWHI(II)-1))/2
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         NCAT = NCAT + 1
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         INAT(NCAT) = LASP + NLAST
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         LASP = INAT(NCAT)
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         NLAST = IWHI(II)
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         IWHI(NCAT) = II
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  620 CONTINUE
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C
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      DO 610 II=1,NOSI
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         NCAT = NCAT + 1
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         INAT(NCAT) = LASP + NLAST
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         LASP = INAT(NCAT)
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         NLAST = 1
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         IWHI(NCAT) = 0
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  610 CONTINUE
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C
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      RETURN
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C
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 8000 FORMAT(/1X,'** MULLIKEN ATOMIC POPULATIONS FOR EACH NON-FROZEN ',
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     *       'LOCALIZED ORBITAL **')
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 9000 FORMAT(/3X,'ATOM',2X,100(I2,1X,A4))
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 9005 FORMAT(1X,'LMO')
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 9010 FORMAT(1X,I3,3X,100F7.3)
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 9015 FORMAT(/1X,'** ATOMIC POPULATIONS GREATER THAN ',F4.2,
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     *   ' ARE CONSIDERED MAJOR **')
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 9020 FORMAT(/2X,'LMO',3X,'MAJOR CONTRIBUTIONS FROM ATOM(S)')
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 9030 FORMAT(2X,I3,2X,100(I2,1X,A2,2X))
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 9035 FORMAT(/1X,'NO OF LMOS INVOLVING MORE THAN ONE ATOM =',I3)
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 9040 FORMAT(1X,'THESE ARE LMOS :',100I3)
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C
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      END

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