PROGRAM MAIN 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 C 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) 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 COMMON /TIME / TIME0 COMMON /PATH / LATOM,LPARAM,REACT(200) CHARACTER*241 KEYWRD LOGICAL ISOK, LIMSCF CALL GETDAT C C CLOSE UNIT 6 IN CASE IT WAS ALREADY PRE-ASSIGNED C CLOSE (6) OPEN(UNIT=6,FILE='FOR006',STATUS='NEW') REWIND 6 C# CALL TIMER('FIRST LINE') NUMCAL=0 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 READ EMIN=0.D0 C# CALL TIMER('AFTER READ') IF(NATOMS.EQ.0) GOTO 50 IF(INDEX(KEYWRD,'AUTHOR') .NE. 0) THEN WRITE(6,'(10X,'' MOPAC - A GENERAL MOLECULAR ORBITAL PACKAGE'', 1/ ,10X,'' ORIGINAL VERSION WRITTEN IN 1983'')') WRITE(6,'(10X,'' BY JAMES J. P. STEWART AT THE'',/ 1 ,10X,'' UNIVERSITY OF TEXAS AT AUSTIN'',/ 2 ,10X,'' AUSTIN, TEXAS, 78712'')') WRITE(6,'(10X,'' MODIFIED TO DO ESP CALCULATIONS BY'' 1 ,10X,'' BRENT H. BESLER AND K. M. MERZ JR. 1989'')') ENDIF C C INITIALIZE CALCULATION AND WRITE CALCULATION INDEPENDENT INFO C IF(INDEX(KEYWRD,'0SCF') .NE. 0) THEN WRITE(6,'(A)')' GEOMETRY IN MOPAC Z-MATRIX FORMAT' CALL GEOUT(6) IF(INDEX(KEYWRD,' AIGOUT').NE.0)THEN WRITE(6,'(//,A)')' GEOMETRY IN GAUSSIAN Z-MATRIX FORMAT' CALL WRTTXT(6) CALL GEOUTG(6) ENDIF GOTO 50 ENDIF CALL MOLDAT(0) IF(INDEX(KEYWRD,'EXTERNAL') .NE. 0) THEN CALL DATIN C C RECALCULATE THE ATOMIC ENERGY C ATHEAT=0.D0 EAT=0.D0 DO 30 II=1,NUMAT NI=NAT(II) ATHEAT=ATHEAT+EHEAT(NI) 30 EAT =EAT +EISOL(NI) ATHEAT=ATHEAT-EAT*23.061D0 ENDIF IF (INDEX(KEYWRD,'RESTART').EQ.0)THEN IF (INDEX(KEYWRD,'1SCF').NE.0) THEN IF(LATOM.NE.0)THEN WRITE(6,'(//,10X,A)')'1SCF SPECIFIED WITH PATH. THIS PAI 1R OF' WRITE(6,'( 10X,A)')'OPTIONS IS NOT ALLOWED' GOTO 50 ENDIF IFLEPO=1 ISCF=1 LAST=1 I=INDEX(KEYWRD,'GRAD') DO 39 J=1,NVAR 39 GRAD(J)=0.D0 CALL COMPFG(XPARAM,.TRUE.,ESCF,.TRUE.,GRAD,I.NE.0) GOTO 40 ENDIF ENDIF C C CALCULATE DYNAMIC REACTION COORDINATE. C C IF(INDEX(KEYWRD,'SADDLE') .NE. 0) THEN CALL REACT1(ESCF) GOTO 50 ENDIF IF(INDEX(KEYWRD,'STEP1') .NE. 0) THEN CALL GRID GOTO 50 ENDIF IF (LATOM .NE. 0) THEN C C DO PATH C IF (INDEX(KEYWRD,'STEP').EQ.0.OR. 1INDEX(KEYWRD,'POINT').EQ.0) THEN CALL PATHS GOTO 50 ENDIF CALL PATHK GOTO 50 ENDIF IF ( INDEX(KEYWRD,'FORCE') .NE. 0 1 .OR. INDEX(KEYWRD,'IRC=' ) .NE. 0 2 .OR. INDEX(KEYWRD,'THERM') .NE. 0 ) THEN C C FORCE CALCULATION IF DESIRED C CALL FORCE GOTO 50 ENDIF IF(INDEX(KEYWRD,' DRC') + INDEX(KEYWRD,' IRC') .NE. 0) THEN C C IN THIS CONTEXT, "REACT" HOLDS INITIAL VELOCITY VECTOR COMPONENTS. C CALL DRC(REACT,REACT) GOTO 50 ENDIF C IF(INDEX(KEYWRD,'NLLSQ') .NE. 0) THEN CALL NLLSQ(XPARAM, NVAR ) CALL COMPFG(XPARAM,.TRUE.,ESCF,.TRUE.,GRAD,.TRUE.) GOTO 40 ENDIF C IF(INDEX(KEYWRD,'SIGMA') .NE. 0) THEN CALL POWSQ(XPARAM, NVAR, ESCF) GOTO 40 ENDIF C C EF OPTIMISATION C IF(INDEX(KEYWRD,' EF').NE.0 .OR. INDEX(KEYWRD,' TS').NE.0) THEN IF(INDEX(KEYWRD,'GEO-OK').EQ.0.AND.NVAR.GT.3*NATOMS-6)THEN WRITE(6,'(A)')' EIGENVECTOR FOLLOWING IS NOT RECOMMENDED WHE 1N' WRITE(6,'(A)')' MORE THAN 3N-6 COORDINATES ARE TO BE OPTIMIZ 1ED' WRITE(6,'(A)')' TO CONTINUE, SPECIFY ''GEO-OK''' STOP ENDIF CALL EF (XPARAM,NVAR,ESCF) GOTO 40 ENDIF C C ORDINARY GEOMETRY OPTIMISATION C C C ORDINARY GEOMETRY OPTIMISATION C C# CALL TIMER('BEFORE FLEPO') CALL FLEPO(XPARAM, NVAR, ESCF) 40 LAST=1 IF(IFLEPO.GE.0)CALL WRITE(TIME0, ESCF) IF(INDEX(KEYWRD,'POLAR') .NE. 0) THEN CALL POLAR ENDIF 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 ENDIF 50 TIM=SECOND()-TIME0 LIMSCF=.FALSE. WRITE(6,'(///,'' TOTAL CPU TIME: '',F16.2,'' SECONDS'')') TIM WRITE(6,'(/,'' == MOPAC DONE =='')') IF(ISOK) GOTO 10 END SUBROUTINE GETDAT CHARACTER*80 LINE ************************************************************************ * * 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. * ************************************************************************ DATA I/0/ SAVE I OPEN(UNIT=2,FILE='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