Patch #: 00 Type: unofficial update Priority: none Reported: Jiro TOYODA Archived: solaris.ims.ac.jp:/pub/qcpe/mopac7/mopac7.patch.unoff.sgi Application: 'patch -p < mopac7.patch.unoff.sgi' Summary: Patch file for IRIS INDIGO2. (Named COMMON conflict with function name). File: mopac7/dfpsav.f mopac7/dfpsav.f mopac7/ef.f mopac7/flepo.f mopac7/fmat.f mopac7/iter.f mopac7/mopac.f mopac7/nllsq.f mopac7/pathk.f mopac7/paths.f mopac7/powsq.f *** mopac7/dfpsav.f.org Tue Apr 20 10:38:12 1993 --- mopac7/dfpsav.f Wed May 25 10:22:40 1994 *************** *** 23,29 **** COMMON /ALPARM/ ALPARM(3,MAXPAR),X0, X1, X2, ILOOP COMMON /PPARAM/ CURRT COMMON /GPARAM/ CURRT1,CURRT2 ! COMMON /PROFIL/ PROFIL COMMON /SURF / SURF COMMON /KLOOP / KLOOP COMMON /IJLP / IJLP, ILP, JLP, JLP1, IONE --- 23,32 ---- COMMON /ALPARM/ ALPARM(3,MAXPAR),X0, X1, X2, ILOOP COMMON /PPARAM/ CURRT COMMON /GPARAM/ CURRT1,CURRT2 ! C ***** Modified by Jiro Toyoda at 1994-05-25 ***** ! C COMMON /PROFIL/ PROFIL ! COMMON /PROFIC/ PROFIL ! C ***************************** at 1994-05-25 ***** COMMON /SURF / SURF COMMON /KLOOP / KLOOP COMMON /IJLP / IJLP, ILP, JLP, JLP1, IONE *** mopac7/ef.f.org Tue Apr 20 10:38:14 1993 --- mopac7/ef.f Wed May 25 10:27:55 1994 *************** *** 32,38 **** COMMON /ISTOPE/ AMS(107) COMMON /LAST / LAST COMMON /KEYWRD/ KEYWRD ! COMMON /TIME / TIME0 COMMON /GRADNT/ GRAD(MAXPAR),GNFINA COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, --- 32,41 ---- COMMON /ISTOPE/ AMS(107) COMMON /LAST / LAST COMMON /KEYWRD/ KEYWRD ! C ***** Modified by Jiro Toyoda at 1994-05-25 ***** ! C COMMON /TIME / TIME0 ! COMMON /TIMEC / TIME0 ! C ***************************** at 1994-05-25 ***** COMMON /GRADNT/ GRAD(MAXPAR),GNFINA COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, *************** *** 50,56 **** $U(MAXPAR,MAXPAR),DD,rmin,rmax,omin,xlamd,xlamd0,skal, $MODE,NSTEP,NEGREQ,IPRNT COMMON/THREADS/NUM_THREADS ! COMMON/FLUSH/NFLUSH DIMENSION IPOW(9), EIGVAL(MAXPAR),TVEC(MAXPAR),SVEC(MAXPAR), 1FX(MAXPAR),HESSC(MAXHES),UC(MAXPAR**2),oldfx(maxpar), --- 53,62 ---- $U(MAXPAR,MAXPAR),DD,rmin,rmax,omin,xlamd,xlamd0,skal, $MODE,NSTEP,NEGREQ,IPRNT COMMON/THREADS/NUM_THREADS ! C ***** Modified by Jiro Toyoda at 1994-05-25 ***** ! C COMMON/FLUSH/NFLUSH ! COMMON/FLUSHC/NFLUSH ! C ***************************** at 1994-05-25 ***** DIMENSION IPOW(9), EIGVAL(MAXPAR),TVEC(MAXPAR),SVEC(MAXPAR), 1FX(MAXPAR),HESSC(MAXHES),UC(MAXPAR**2),oldfx(maxpar), *************** *** 562,567 **** --- 568,576 ---- $MODE,NSTEP,NEGREQ,IPRNT DIMENSION IPOW(9) LOGICAL RESTRT,SCF1,LDUM,LUPD,log,rrscal,donr,gnmin + C ***** Added by Jiro Toyoda at 1994-05-25 ***** + LOGICAL LIMSCF + C ***************************** at 1994-05-25 ***** CHARACTER*241 KEYWRD,LINE CHARACTER CHDOT*1,ZERO*1,NINE*1,CH*1 DATA CHDOT,ZERO,NINE /'.','0','9'/ *** mopac7/flepo.f.org Tue Apr 20 10:38:14 1993 --- mopac7/flepo.f Wed May 25 10:28:26 1994 *************** *** 12,18 **** COMMON /PATH / LATOM,LPARAM,REACT(200) COMMON /GRADNT/ GRAD(MAXPAR),GNORM COMMON /MESAGE/ IFLEPO,ISCF ! COMMON /TIME / TIME0 COMMON /FMATRX/ HESINV(MAXPAR**2+MAXPAR*3+1), IDUMY(4) COMMON /SCFTYP/ EMIN, LIMSCF COMMON /TIMDMP/ TLEFT, TDUMP --- 12,21 ---- COMMON /PATH / LATOM,LPARAM,REACT(200) COMMON /GRADNT/ GRAD(MAXPAR),GNORM COMMON /MESAGE/ IFLEPO,ISCF ! C ***** Modified by Jiro Toyoda at 1994-05-25 ***** ! C COMMON /TIME / TIME0 ! COMMON /TIMEC / TIME0 ! C ***************************** at 1994-05-25 ***** COMMON /FMATRX/ HESINV(MAXPAR**2+MAXPAR*3+1), IDUMY(4) COMMON /SCFTYP/ EMIN, LIMSCF COMMON /TIMDMP/ TLEFT, TDUMP *** mopac7/fmat.f.org Tue Apr 20 10:38:14 1993 --- mopac7/fmat.f Wed May 25 10:28:51 1994 *************** *** 27,33 **** COMMON /DENSTY/ P(MPACK),PDUMY(2,MPACK) COMMON /TIMDMP/ TLEFT, TDUMP COMMON /ATMASS/ ATMASS(NUMATM) ! COMMON /TIME / TIME0 COMMON /CORE / CORE(107) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, --- 27,36 ---- COMMON /DENSTY/ P(MPACK),PDUMY(2,MPACK) COMMON /TIMDMP/ TLEFT, TDUMP COMMON /ATMASS/ ATMASS(NUMATM) ! C ***** Modified by Jiro Toyoda at 1994-05-25 ***** ! C COMMON /TIME / TIME0 ! COMMON /TIMEC / TIME0 ! C ***************************** at 1994-05-25 ***** COMMON /CORE / CORE(107) COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM), 1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA, *** mopac7/iter.f.org Tue Apr 20 10:38:16 1993 --- mopac7/iter.f Wed May 25 10:29:15 1994 *************** *** 15,21 **** COMMON /PATH / LATOM,LPARAM,REACT(200) COMMON /NUMCAL/ NUMCAL COMMON /SCFTYP/ EMIN, LIMSCF ! COMMON /TIME / TIME0 LOGICAL FULSCF, RAND, LIMSCF DOUBLE PRECISION WJ, WK C*********************************************************************** --- 15,24 ---- COMMON /PATH / LATOM,LPARAM,REACT(200) COMMON /NUMCAL/ NUMCAL COMMON /SCFTYP/ EMIN, LIMSCF ! C ***** Modified by Jiro Toyoda at 1994-05-25 ***** ! C COMMON /TIME / TIME0 ! COMMON /TIMEC / TIME0 ! C ***************************** at 1994-05-25 ***** LOGICAL FULSCF, RAND, LIMSCF DOUBLE PRECISION WJ, WK C*********************************************************************** *** mopac7/mopac.f.org Tue Apr 20 10:38:18 1993 --- mopac7/mopac.f Wed May 25 10:29:39 1994 *************** *** 31,37 **** COMMON /LAST / LAST COMMON /ATOMIC/ EISOL(107),EHEAT(107) COMMON /NUMCAL/ NUMCAL ! COMMON /TIME / TIME0 COMMON /PATH / LATOM,LPARAM,REACT(200) C COSMO change LOGICAL ISEPS, USEPS , UPDA --- 31,40 ---- COMMON /LAST / LAST COMMON /ATOMIC/ EISOL(107),EHEAT(107) COMMON /NUMCAL/ NUMCAL ! C ***** Modified by Jiro Toyoda at 1994-05-25 ***** ! C COMMON /TIME / TIME0 ! COMMON /TIMEC / TIME0 ! C ***************************** at 1994-05-25 ***** COMMON /PATH / LATOM,LPARAM,REACT(200) C COSMO change LOGICAL ISEPS, USEPS , UPDA *** mopac7/nllsq.f.org Tue Apr 20 10:38:18 1993 --- mopac7/nllsq.f Wed May 25 10:30:10 1994 *************** *** 40,46 **** C TOLS6 = ABSOLUTE TOLERANCE ON X FOR LINEAR SEARCHES C NRST = NUMBER OF CYCLES BETWEEN SIDESTEPS C ********** ! COMMON /TIME / TIME0 COMMON /NLLSQI/ NCOUNT COMMON /NUMSCF/ NSCF DIMENSION Y(MAXPAR), EFS(MAXPAR), P(MAXPAR) --- 40,49 ---- C TOLS6 = ABSOLUTE TOLERANCE ON X FOR LINEAR SEARCHES C NRST = NUMBER OF CYCLES BETWEEN SIDESTEPS C ********** ! C ***** Modified by Jiro Toyoda at 1994-05-25 ***** ! C COMMON /TIME / TIME0 ! COMMON /TIMEC / TIME0 ! C ***************************** at 1994-05-25 ***** COMMON /NLLSQI/ NCOUNT COMMON /NUMSCF/ NSCF DIMENSION Y(MAXPAR), EFS(MAXPAR), P(MAXPAR) *** mopac7/pathk.f.org Tue Apr 20 10:38:18 1993 --- mopac7/pathk.f Wed May 25 10:23:14 1994 *************** *** 17,23 **** COMMON /PATH / LATOM, LPARAM, REACT(200) COMMON /PPARAM/ CURRT COMMON /KLOOP / KLOOP ! COMMON /PROFIL/ PROFIL COMMON /KEYWRD/ KEYWRD DIMENSION GD(MAXPAR),XLAST(MAXPAR),MDFP(20),XDFP(20) DIMENSION PROFIL(200) --- 17,26 ---- COMMON /PATH / LATOM, LPARAM, REACT(200) COMMON /PPARAM/ CURRT COMMON /KLOOP / KLOOP ! C ***** Modified by Jiro Toyoda at 1994-05-25 ***** ! C COMMON /PROFIL/ PROFIL ! COMMON /PROFIC/ PROFIL ! C ***************************** at 1994-05-25 ***** COMMON /KEYWRD/ KEYWRD DIMENSION GD(MAXPAR),XLAST(MAXPAR),MDFP(20),XDFP(20) DIMENSION PROFIL(200) *** mopac7/paths.f.org Tue Apr 20 10:38:18 1993 --- mopac7/paths.f Wed May 25 10:30:30 1994 *************** *** 4,10 **** COMMON /PATH / LATOM,LPARAM,REACT(200) COMMON /GEOVAR/ NVAR, LOC(2,MAXPAR), IDUMY, XPARAM(MAXPAR) COMMON /KEYWRD/ KEYWRD ! COMMON /TIME / TIME0 COMMON /GEOM / GEO(3,NUMATM) COMMON /ALPARM/ ALPARM(3,MAXPAR),X0, X1, X2, ILOOP ************************************************************************ --- 4,13 ---- COMMON /PATH / LATOM,LPARAM,REACT(200) COMMON /GEOVAR/ NVAR, LOC(2,MAXPAR), IDUMY, XPARAM(MAXPAR) COMMON /KEYWRD/ KEYWRD ! C ***** Modified by Jiro Toyoda at 1994-05-25 ***** ! C COMMON /TIME / TIME0 ! COMMON /TIMEC / TIME0 ! C ***************************** at 1994-05-25 ***** COMMON /GEOM / GEO(3,NUMATM) COMMON /ALPARM/ ALPARM(3,MAXPAR),X0, X1, X2, ILOOP ************************************************************************ *** mopac7/powsq.f.org Tue Apr 20 10:38:20 1993 --- mopac7/powsq.f Wed May 25 10:31:45 1994 *************** *** 28,34 **** COMMON /GEOM / GEO(3,NUMATM) COMMON /LAST / LAST COMMON /KEYWRD/ KEYWRD ! COMMON /TIME / TIME0 COMMON /NUMSCF/ NSCF COMMON /GEOSYM/ NDEP, LOCPAR(MAXPAR), IDEPFN(MAXPAR), 1 LOCDEP(MAXPAR) --- 28,37 ---- COMMON /GEOM / GEO(3,NUMATM) COMMON /LAST / LAST COMMON /KEYWRD/ KEYWRD ! C ***** Modified by Jiro Toyoda at 1994-05-25 ***** ! C COMMON /TIME / TIME0 ! COMMON /TIMEC / TIME0 ! C ***************************** at 1994-05-25 ***** COMMON /NUMSCF/ NSCF COMMON /GEOSYM/ NDEP, LOCPAR(MAXPAR), IDEPFN(MAXPAR), 1 LOCDEP(MAXPAR)