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C
C Notice of Public Domain nature of MOPAC
C
C 'This computer program is a work of the United States
C Government and as such is not subject to protection by
C copyright (17 U.S.C. # 105.) Any person who fraudulently
C places a copyright notice or does any other act contrary
C to the provisions of 17 U.S. Code 506(c) shall be subject
C to the penalties provided therein. This notice shall not
C be altered or removed from this software and is to be on
C all reproductions.'
C
SUBROUTINE LM7START()
C *** this is the original MOPAC main program.
C *** since we already have a main program, we have changed it into a subroutine.
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
COMMON /SCFTYP/ EMIN, LIMSCF
COMMON /KEYWRD/ KEYWRD
COMMON /OKMANY/ ISOK
COMMON /GEOVAR/ NVAR,LOC(2,MAXPAR), IDUMY, XPARAM(MAXPAR)
COMMON /MESAGE/ IFLEPO,ISCF
COMMON /GEOSYM/ NDEP,LOCPAR(MAXPAR),IDEPFN(MAXPAR),LOCDEP(MAXPAR)
COMMON /GEOKST/ NATOMS,LABELS(NUMATM),
1NA(NUMATM),NB(NUMATM),NC(NUMATM)
COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM)
COMMON /GRADNT/ GRAD(MAXPAR),GNORM
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
2 NCLOSE,NOPEN,NDUMY,FRACT
COMMON /ATHEAT/ ATHEAT
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
COMMON /ISEPS/ ISEPS, USEPS, UPDA
C end of COSMO change
CHARACTER*241 KEYWRD, GETNAM*80
LOGICAL ISOK, LIMSCF
DATA NUMCAL /0/
DATA ISOK /.TRUE./
CALL GETDAT
C
C CLOSE UNIT 6 IN CASE IT WAS ALREADY PRE-ASSIGNED
C
C *** don't open unit 6; the output is done to STDOUT instead of file...
C CLOSE (6)
C OPEN(UNIT=6,FILE=GETNAM('FOR006'),STATUS='NEW')
C REWIND 6
C# CALL TIMER('FIRST LINE')
C *** update logic for NUMCAL and ISOK is changed; initialized using DATA commands above.
C NUMCAL=0
C ISOK=.TRUE.
10 NUMCAL=NUMCAL+1
C
TIME0=SECOND()
C
C READ AND CHECK INPUT FILE, EXIT IF NECESSARY.
C WRITE INPUT FILE TO UNIT 6 AS FEEDBACK TO USER
C
20 CALL READMO
EMIN=0.D0
C# CALL TIMER('AFTER READ')
C *** text outputs and jumps in code are removed here...
C IF(NATOMS.EQ.0) GOTO 50
C IF(INDEX(KEYWRD,'AUTHOR') .NE. 0) THEN
C WRITE(6,'(10X,'' MOPAC - A GENERAL MOLECULAR ORBITAL PACKAGE'',
C 1/ ,10X,'' ORIGINAL VERSION WRITTEN IN 1983'')')
C WRITE(6,'(10X,'' BY JAMES J. P. STEWART AT THE'',/
C 1 ,10X,'' UNIVERSITY OF TEXAS AT AUSTIN'',/
C 2 ,10X,'' AUSTIN, TEXAS, 78712'')')
C WRITE(6,'(10X,'' MODIFIED TO DO ESP CALCULATIONS BY''
C 1 ,10X,'' BRENT H. BESLER AND K. M. MERZ JR. 1989'')')
C ENDIF
C
C INITIALIZE CALCULATION AND WRITE CALCULATION INDEPENDENT INFO
C
C IF(INDEX(KEYWRD,'0SCF') .NE. 0) THEN
C WRITE(6,'(A)')' GEOMETRY IN MOPAC Z-MATRIX FORMAT'
CALL GEOUT(6)
C IF(INDEX(KEYWRD,' AIGOUT').NE.0)THEN
C WRITE(6,'(//,A)')' GEOMETRY IN GAUSSIAN Z-MATRIX FORMAT'
C CALL WRTTXT(6)
C CALL GEOUTG(6)
C ENDIF
C GOTO 50
C ENDIF
CALL MOLDAT(0)
C *** ok, initialization is now done, and we can stop here...
RETURN
END
SUBROUTINE LM7STOP()
C *** this is the end part of the original MOPAC main program.
C *** this is a subroutine that will run the mopac down...
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
COMMON /SCFTYP/ EMIN, LIMSCF
COMMON /KEYWRD/ KEYWRD
COMMON /OKMANY/ ISOK
COMMON /GEOVAR/ NVAR,LOC(2,MAXPAR), IDUMY, XPARAM(MAXPAR)
COMMON /MESAGE/ IFLEPO,ISCF
COMMON /GEOSYM/ NDEP,LOCPAR(MAXPAR),IDEPFN(MAXPAR),LOCDEP(MAXPAR)
COMMON /GEOKST/ NATOMS,LABELS(NUMATM),
1NA(NUMATM),NB(NUMATM),NC(NUMATM)
COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM)
COMMON /GRADNT/ GRAD(MAXPAR),GNORM
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
2 NCLOSE,NOPEN,NDUMY,FRACT
COMMON /ATHEAT/ ATHEAT
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
COMMON /ISEPS/ ISEPS, USEPS, UPDA
C end of COSMO change
CHARACTER*241 KEYWRD, GETNAM*80
LOGICAL ISOK, LIMSCF
40 LAST=1
C IF(IFLEPO.GE.0)CALL WRITMO(TIME0, ESCF)
C IF(INDEX(KEYWRD,'POLAR') .NE. 0) THEN
C CALL POLAR
C ENDIF
C IF(INDEX(KEYWRD,' ESP') .NE. 0)THEN
C IF YOU WANT TO USE THE ESP PROGRAM, UNCOMMENT THE LINE
C "C# CALL ESP", ADD "ESP, " TO MOPAC.OPT, THEN COMPILE ESP AND
C MNDO, AND RELINK.
C CALL ESP
C ENDIF
50 TIM=SECOND()-TIME0
LIMSCF=.FALSE.
WRITE(6,'(///,'' TOTAL CPU TIME: '',F16.2,'' SECONDS'')') TIM
WRITE(6,'(/,'' == MOPAC DONE =='')')
C IF(ISOK) GOTO 10
END
SUBROUTINE GETDAT
CHARACTER*80 LINE, GETNAM
************************************************************************
*
* GETDAT READS ALL THE DATA IN ON CHANNEL 2, AND WRITES IT TO SCRATCH
* CHANNEL 5. THIS WAY THE ORIGINAL DATA-SET IS FREED UP AS SOON AS
* THE JOB STARTS.
*
************************************************************************
SAVE I
DATA I/0/
C# WRITE(6,*)GETNAM('FOR005')
OPEN(UNIT=2,FILE=GETNAM('FOR005'),STATUS='UNKNOWN')
C
C CLOSE UNIT 5 IN CASE IT WAS ALREADY PRE-ASSIGNED.
C
CLOSE (5)
OPEN(UNIT=5,STATUS='SCRATCH')
REWIND 5
REWIND 2
10 READ(2,'(A80)',END=20,ERR=20)LINE
I=I+1
WRITE(5,'(A80)')LINE
GOTO 10
20 REWIND 5
IF(I.LT.3)THEN
WRITE(6,'(A)')' INPUT FILE MISSING OR EMPTY'
STOP
ENDIF
CLOSE (2)
END
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