CCL Home Page
Up Directory CCL mopac7.patch.unoff.ibm00
Patch #:	00
Type:		unofficial update
Priority:	none
Reported:	Jiro TOYODA 
Archived:	solaris.ims.ac.jp:/pub/qcpe/mopac7/mopac7.patch.unoff.ibm
Application:	'patch -p < mopac7.patch.unoff.ibm'
Summary:	Patch file for IBM R6000.
File:		mopac7/consts.f
		mopac7/diegrd.f
		mopac7/ef.f
		mopac7/iter.f


*** mopac7/consts.f.org	Tue Apr 20 10:38:10 1993
--- mopac7/consts.f	Tue May 31 22:01:17 1994
***************
*** 360,368 ****
                          J2=NSET(L)
  C                  AA=((DIRVEC(1,J2)*RJ-XX(1))**2+(DIRVEC(2,J2)*RJ
  C     &                   -XX(2))**2+(DIRVEC(3,J2)*RJ-XX(3))**2)
!                         AIJ=AIJ+((DIRVEC(1,J2)*RJ-XX(1))**2+(DIRVEC(2,J2
!      1)*RJ                   -XX(2))**2+(DIRVEC(3,J2)*RJ-XX(3))**2)**-.5
!      2D0
    420                CONTINUE
                    END IF
    430          CONTINUE
--- 360,373 ----
                          J2=NSET(L)
  C                  AA=((DIRVEC(1,J2)*RJ-XX(1))**2+(DIRVEC(2,J2)*RJ
  C     &                   -XX(2))**2+(DIRVEC(3,J2)*RJ-XX(3))**2)
! C ***** Modified by Jiro Toyoda at 1994-05-25 *****
! C                       AIJ=AIJ+((DIRVEC(1,J2)*RJ-XX(1))**2+(DIRVEC(2,J2
! C    1)*RJ                   -XX(2))**2+(DIRVEC(3,J2)*RJ-XX(3))**2)**-.5
! C    2D0
!                         AIJ=AIJ+((DIRVEC(1,J2)*RJ-XX(1))**2
!      1                          +(DIRVEC(2,J2)*RJ-XX(2))**2
!      2                          +(DIRVEC(3,J2)*RJ-XX(3))**2)**(-.5D0)
! C ***************************** at 1994-05-25 *****
    420                CONTINUE
                    END IF
    430          CONTINUE
*** mopac7/diegrd.f.org	Tue Apr 20 10:38:12 1993
--- mopac7/diegrd.f	Wed Jun  1 10:49:26 1994
***************
*** 51,57 ****
                 XL(IX)=XXX
                 DIST2=DIST2+XXX*XXX
     90       CONTINUE
!             FF=QSK*QS(L)*FACT*DIST2**-1.5D0
              DO 100 IX=1,3
                 DXYZ(IX,IAK)=DXYZ(IX,IAK)-XL(IX)*FF
                 DXYZ(IX,IAL)=DXYZ(IX,IAL)+XL(IX)*FF
--- 51,60 ----
                 XL(IX)=XXX
                 DIST2=DIST2+XXX*XXX
     90       CONTINUE
! C ***** Modified by Jiro Toyoda at 1994-05-25 *****
! C           FF=QSK*QS(L)*FACT*DIST2**-1.5D0
!             FF=QSK*QS(L)*FACT*DIST2**(-1.5D0)
! C ***************************** at 1994-05-25 *****
              DO 100 IX=1,3
                 DXYZ(IX,IAK)=DXYZ(IX,IAK)-XL(IX)*FF
                 DXYZ(IX,IAL)=DXYZ(IX,IAL)+XL(IX)*FF
***************
*** 76,82 ****
    140       CONTINUE
              DDI=DD(NATI)*2*.529177
              QQI2=(.529177*QQ(NATI))**2
!             FF0=-QSK*FACT*DIST2**-1.5D0
              IF(IDEL .EQ. 0) GO TO 150
              RM2=1.D0/DIST2
              RM4=RM2**2
--- 79,88 ----
    140       CONTINUE
              DDI=DD(NATI)*2*.529177
              QQI2=(.529177*QQ(NATI))**2
! C ***** Modified by Jiro Toyoda at 1994-05-25 *****
! C           FF0=-QSK*FACT*DIST2**-1.5D0
!             FF0=-QSK*FACT*DIST2**(-1.5D0)
! C ***************************** at 1994-05-25 *****
              IF(IDEL .EQ. 0) GO TO 150
              RM2=1.D0/DIST2
              RM4=RM2**2
*** mopac7/ef.f.org	Tue Apr 20 10:38:14 1993
--- mopac7/ef.f	Tue May 31 22:01:18 1994
***************
*** 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),
--- 50,59 ----
       $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 ****
--- 565,573 ----
       $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/iter.f.org	Tue Apr 20 10:38:16 1993
--- mopac7/iter.f	Tue May 31 22:02:26 1994
***************
*** 632,638 ****
       1    WRITE(6,'('' ITERATION'',I3,'' PLS='',2E10.3,'' ENERGY  '',
       2F14.7,'' DELTAE'',F13.7)')NITER,PL,PLB,ESCF,DIFF
        close (6)
!        OPEN(UNIT=6,FILE=GETNAM('FOR006'),ACCESS='APPEND')
        ENDIF
        IF(INCITR)EOLD=ESCF
  ************************************************************************
--- 632,644 ----
       1    WRITE(6,'('' ITERATION'',I3,'' PLS='',2E10.3,'' ENERGY  '',
       2F14.7,'' DELTAE'',F13.7)')NITER,PL,PLB,ESCF,DIFF
        close (6)
! C ***** Modified by Jiro Toyoda at 1994-05-25 *****
! C      OPEN(UNIT=6,FILE=GETNAM('FOR006'),ACCESS='APPEND')
!       OPEN(UNIT=6,FILE=GETNAM('FOR006'))
!  9990 read (6,'()',end=9999)
!          goto 9990
!  9999 continue
! C ***************************** at 1994-05-25 *****
        ENDIF
        IF(INCITR)EOLD=ESCF
  ************************************************************************
Modified: Thu Aug 18 16:00:00 1994 GMT
Page accessed 5852 times since Sat Apr 17 21:34:49 1999 GMT