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|
SUBROUTINE READMO
IMPLICIT DOUBLE PRECISION (A-H, O-Z)
INCLUDE 'SIZES'
C
C MODULE TO READ IN GEOMETRY FILE, OUTPUT IT TO THE USER,
C AND CHECK THE DATA TO SEE IF IT IS REASONABLE.
C EXIT IF NECESSARY.
C
C
C
C ON EXIT NATOMS = NUMBER OF ATOMS PLUS DUMMY ATOMS (IF ANY).
C KEYWRD = KEYWORDS TO CONTROL CALCULATION
C KOMENT = COMMENT CARD
C TITLE = TITLE CARD
C LABELS = ARRAY OF ATOMIC LABELS INCLUDING DUMMY ATOMS.
C GEO = ARRAY OF INTERNAL COORDINATES.
C LOPT = FLAGS FOR OPTIMIZATION OF MOLECULE
C NA = ARRAY OF LABELS OF ATOMS, BOND LENGTHS.
C NB = ARRAY OF LABELS OF ATOMS, BOND ANGLES.
C NC = ARRAY OF LABELS OF ATOMS, DIHEDRAL ANGLES.
C LATOM = LABEL OF ATOM OF REACTION COORDINATE.
C LPARAM = RC: 1 FOR LENGTH, 2 FOR ANGLE, AND 3 FOR DIHEDRAL
C REACT(200)= REACTION COORDINATE PARAMETERS
C LOC(1,I) = LABEL OF ATOM TO BE OPTIMIZED.
C LOC(2,I) = 1 FOR LENGTH, 2 FOR ANGLE, AND 3 FOR DIHEDRAL.
C NVAR = NUMBER OF PARAMETERS TO BE OPTIMIZED.
C XPARAM = STARTING VALUE OF PARAMETERS TO BE OPTIMIZED.
C
************************************************************************
C *** INPUT THE TRIAL GEOMETRY \IE. KGEOM=0\
C LABEL(I) = THE ATOMIC NUMBER OF ATOM\I\.
C = 99, THEN THE I-TH ATOM IS A DUMMY ATOM USED ONLY TO
C SIMPLIFY THE DEFINITION OF THE MOLECULAR GEOMETRY.
C GEO(1,I) = THE INTERNUCLEAR SEPARATION \IN ANGSTROMS\ BETWEEN ATOMS
C NA(I) AND (I).
C GEO(2,I) = THE ANGLE NB(I):NA(I):(I) INPUT IN DEGREES; STORED IN
C RADIANS.
C GEO(3,I) = THE ANGLE BETWEEN THE VECTORS NC(I):NB(I) AND NA(I):(I)
C INPUT IN DEGREES - STORED IN RADIANS.
C LOPT(J,I) = -1 IF GEO(J,I) IS THE REACTION COORDINATE.
C = +1 IF GEO(J,I) IS A PARAMETER TO BE OPTIMIZED
C = 0 OTHERWISE.
C *** NOTE: MUCH OF THIS DATA IS NOT INCLUDED FOR THE FIRST 3 ATOMS.
C ATOM1 INPUT LABELS(1) ONLY.
C ATOM2 INPUT LABELS(2) AND GEO(1,2) SEPARATION BETWEEN ATOMS 1+2
C ATOM3 INPUT LABELS(3), GEO(1,3) SEPARATION BETWEEN ATOMS 2+3
C AND GEO(2,3) ANGLE ATOM1 : ATOM2 : ATOM3
C
************************************************************************
C
DIMENSION LOPT(3,NUMATM)
CHARACTER KEYWRD*241, KOMENT*81, TITLE*81, LINE*80, BANNER*80
CHARACTER KEYS(80)*1, SPACE*1, SPACE2*2, CH*1, CH2*2
CHARACTER ELEMNT*2, IDATE*24, GETNAM*80, NAME*4, NAMO*4, ISTA*4
COMMON /KEYWRD/ KEYWRD
COMMON /TITLES/ KOMENT,TITLE
COMMON /GEOVAR/ NVAR, LOC(2,MAXPAR), IDUMY, XPARAM(MAXPAR)
COMMON /PATH / LATOM,LPARAM,REACT(200)
COMMON /MESH / LATOM1, LPARA1, LATOM2, LPARA2
COMMON /ELEMTS/ ELEMNT(107)
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),
* NMIDLE(NUMATM),NLAST(NUMATM),NORBS,NELECS,NALPHA,NBETA,
* NCLOSE,NOPEN,NDUMY,FRACT
COMMON /OKMANY/ ISOK
PARAMETER (MXDIM=MAXPAR+NUMATM)
COMMON /SYMRES/ TRANS,RTR,SIG,NAME,NAMO(MXDIM),INDX(MXDIM),
* ISTA(2)
COMMON /ISTOPE/ AMS(107)
COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM)
COMMON /NUMCAL/ NUMCAL
COMMON /GEOKST/ NATOMS,LABELS(NUMATM),
1NA(NUMATM),NB(NUMATM),NC(NUMATM)
COMMON /GEOSYM/ NDEP, LOCPAR(MAXPAR), IDEPFN(MAXPAR),
1 LOCDEP(MAXPAR)
LOGICAL INT, AIGEO, ISOK
SAVE SPACE, SPACE2, IREACT, INT
DIMENSION COORD(3,NUMATM),VALUE(40),C(1)
EQUIVALENCE (KEYS(1),KEYWRD)
DATA SPACE, SPACE2/' ',' '/
CONVTR=2.D0*ASIN(1.D0)/180.D0
AIGEO=.FALSE.
10 CONTINUE
C
CALL GETTXT
IF(INDEX(KEYWRD,'ECHO').NE.0)THEN
REWIND 5
ISOK=.FALSE.
DO 50 I=1,1000
READ(5,'(A)',END=60)KEYWRD
DO 20 J=80,2,-1
20 IF(KEYWRD(J:J).NE.' ')GOTO 30
J=1
30 DO 40 K=1,J
40 IF(ICHAR(KEYWRD(K:K)).LT.32)KEYWRD(K:K)='*'
WRITE(6,'(1X,A)')KEYWRD(1:J)
50 CONTINUE
60 CONTINUE
REWIND 5
CALL GETTXT
ENDIF
IF(INDEX(KEYWRD,'ECHO').NE.0)WRITE(6,'(''1'')')
IF(KEYWRD(1:1) .NE. SPACE) THEN
CH=KEYWRD(1:1)
KEYWRD(1:1)=SPACE
DO 70 I=2,239
CH2=KEYWRD(I:I)
KEYWRD(I:I)=CH
CH=CH2
IF(KEYWRD(I+1:I+2) .EQ. SPACE2) THEN
KEYWRD(I+1:I+1)=CH
GOTO 80
ENDIF
70 CONTINUE
CH2=KEYWRD(240:240)
KEYWRD(240:240)=CH
KEYWRD(241:241)=CH2
80 CONTINUE
ENDIF
IF(KOMENT(1:1) .NE. SPACE) THEN
CH=KOMENT(1:1)
KOMENT(1:1)=SPACE
DO 90 I=2,79
CH2=KOMENT(I:I)
KOMENT(I:I)=CH
CH=CH2
IF(KOMENT(I+1:I+2) .EQ. SPACE2) THEN
KOMENT(I+1:I+1)=CH
GOTO 100
ENDIF
90 CONTINUE
CH2=KOMENT(80:80)
KOMENT(80:80)=CH
KOMENT(81:81)=CH2
100 CONTINUE
ENDIF
IF(TITLE(1:1) .NE. SPACE) THEN
CH=TITLE(1:1)
TITLE(1:1)=SPACE
DO 110 I=2,79
CH2=TITLE(I:I)
TITLE(I:I)=CH
CH=CH2
IF(TITLE(I+1:I+2) .EQ. SPACE2) THEN
TITLE(I+1:I+1)=CH
GOTO 120
ENDIF
110 CONTINUE
CH2=TITLE(80:80)
TITLE(80:80)=CH
TITLE(81:81)=CH2
120 CONTINUE
ENDIF
DO 121 I=1,200
121 REACT(I)=0.D0
LATOM=0
LPARAM=0
IF(INDEX(KEYWRD,'OLDGEO').EQ.0) THEN
NVAR=0
NDEP=0
IF(AIGEO.OR.INDEX(KEYWRD,'AIGIN').NE.0)THEN
CALL GETGEG(5,LABELS,GEO, NA,NB,NC,AMS,NATOMS,INT)
IF(NVAR.EQ.0)THEN
DO 122 J=1,3
DO 122 I=1,NATOMS
122 LOPT(J,I)=0
ENDIF
ELSE
CALL GETGEO(5,LABELS,GEO,LOPT,NA,NB,NC,AMS,NATOMS,INT)
IF(NATOMS.LT.0)THEN
REWIND 5
IF(NUMCAL.NE.1)THEN
WRITE(6,'(//,A)')' GAUSSIAN INPUT REQUIRES STAND-ALO
1NE JOB'
WRITE(6,'(/,A)')' OR KEYWORD "AIGIN"'
STOP
ENDIF
AIGEO=.TRUE.
GOTO 10
ENDIF
ENDIF
IF(NATOMS.EQ.0)STOP
ELSE
DEGREE=90.D0/ASIN(1.D0)
IF(NA(1).EQ.99)THEN
DO 128 I=1,NATOMS
DO 128 J=1,3
LOPT(J,I)=1
128 COORD(J,I)=GEO(J,I)
LOPT(1,1)=0
LOPT(2,1)=0
LOPT(3,1)=0
LOPT(2,2)=0
LOPT(3,2)=0
LOPT(3,3)=0
CALL XYZINT(COORD,NATOMS,NA,NB,NC,DEGREE,GEO)
ELSE
DO 130 I=1,NATOMS
DO 130 J=2,3
130 GEO(J,I)=GEO(J,I)*DEGREE
ENDIF
ENDIF
IF(INDEX(KEYWRD,'FORCE').NE.0 .AND. LABELS(NATOMS).EQ.107) THEN
DO 131 I=1,NA(NATOMS)
IF(LABELS(I).EQ.99)THEN
WRITE(6,'(A)')' NO DUMMY ATOMS ALLOWED BEFORE TRANSLATION'
WRITE(6,'(A)')' ATOM IN A FORCE CALCULATION'
STOP
ENDIF
131 CONTINUE
ENDIF
C
C
C OUTPUT FILE TO UNIT 6
C
C WRITE HEADER
IDATE=' '
CALL fdate(IDATE)
WRITE(6,'(1X,15(''*****''),''****'')')
C
C CHANGE THE FOLLOWING LINE TO SUIT LOCAL ENVIRONMENT, IF DESIRED
C
BANNER=' ** MOPAC FOR LINUX (PUBLIC DOMAIN VERSION) '//
1' MTA ATOMKI, Debrecen, 95-JUN-21 **'
WRITE(6,'(A)')BANNER
C
C THE BANNER DOES NOT APPEAR ANYWHERE ELSE.
C
WRITE(6,'(1X,79(''*''))')
LINE=' MNDO'
IF(INDEX(KEYWRD,'MINDO') .NE. 0) LINE='MINDO/3'
IF(INDEX(KEYWRD,'AM1') .NE. 0) LINE=' AM1'
IF(INDEX(KEYWRD,'PM3') .NE. 0) LINE=' PM3'
WRITE(6,'(/29X,A,'' CALCULATION RESULTS'',28X,///1X,15(''*****'')
1,''****'' )')LINE(:7)
WRITE(6,'('' *'',10X,''MOPAC: VERSION '',F5.2,
115X,''CALC''''D. '',A)') VERSON, IDATE
C
C CONVERT ANGLES TO RADIANS
DO 140 J=2,3
C$DOIT VBEST
DO 140 I=1,NATOMS
GEO(J,I) = GEO(J,I) * CONVTR
140 CONTINUE
C
C CHECK DATA
C
NA(1)=0
NB(1)=0
NC(1)=0
DO 150 I=1,NATOMS
IF (LABELS(I) .LE. 0 ) THEN
WRITE(6,'('' ATOMIC NUMBER OF '',I3,'' ?'')') LABELS(I)
IF(I.EQ.1) THEN
WRITE(6,'(A)')' THIS WAS THE FIRST ATOM'
ELSE
WRITE(6,'(A)')' GEOMETRY UP TO, BUT NOT INCLUDING, THE
1'//' FAULTY ATOM'
NATOMS=I-1
CALL GEOUT(6)
ENDIF
STOP
ENDIF
IF ( NA(I).GE.I.OR. NB(I).GE.I.OR. NC(I).GE.I
1 .OR. (NA(I).EQ.NB(I)) .AND. I.GT.1
2 .OR. (NA(I).EQ.NC(I).OR.NB(I).EQ.NC(I)) .AND. I.GT.2
3 .OR. NA(I)*NB(I)*NC(I).EQ.0 .AND. I.GT.3) THEN
WRITE(6,'('' ATOM NUMBER '',I3,'' IS ILL-DEFINED'')') I
IF(I.EQ.1)STOP
WRITE(6,'(/,'' GEOMETRY READ IN'',/)')
CALL GEOUT(6)
STOP
ENDIF
150 CONTINUE
C
C WRITE KEYWORDS BACK TO USER AS FEEDBACK
CALL WRTKEY(KEYWRD)
WRITE(6,'(1X,14(''*****''),''*'',I3.3,''BY'',I3.3)')MAXHEV,MAXLIT
C
C FILL IN GEO MATRIX IF NEEDED
IF(INDEX(KEYWRD,'OLDGEO').EQ.0.AND.INDEX(KEYWRD,'SYM') .NE. 0
1.AND. NDEP.EQ.0) CALL GETSYM
IF(NDEP.NE.0) CALL SYMTRY
C
C INITIALIZE FLAGS FOR OPTIMIZE AND PATH
IFLAG = 0
LATOM = 0
NUMAT=0
IF(NVAR.NE.0)THEN
NUMAT=NATOMS
ELSE
DO 180 I=1,NATOMS
IF(LABELS(I).NE.99.AND.LABELS(I).NE.107)NUMAT=NUMAT+1
DO 180 J=1,3
IF (LOPT(J,I) ) 160, 180, 170
C FLAG FOR PATH
160 CONVRT=1.D0
IF ( IFLAG .NE. 0 ) THEN
IF(INDEX(KEYWRD,'STEP1').NE.0)THEN
LPARA1=LPARAM
LATOM1=LATOM
LPARA2=J
LATOM2=I
LATOM=0
IFLAG=0
GOTO 180
ELSE
WRITE(6,'('' ONLY ONE REACTION COORDINATE PERMITTED
1'')')
STOP
ENDIF
ENDIF
LATOM = I
LPARAM = J
IF(J.GT.1) CONVRT=0.01745329252D00
REACT(1) = GEO(J,I)
IREACT=1
IFLAG = 1
GO TO 180
C FLAG FOR OPTIMIZE
170 NVAR = NVAR + 1
LOC(1,NVAR) = I
LOC(2,NVAR) = J
XPARAM(NVAR) = GEO(J,I)
180 CONTINUE
ENDIF
C READ IN PATH VALUES
IF(IFLAG.EQ.0) GO TO 220
IF(INDEX(KEYWRD,'NLLSQ').NE.0)THEN
WRITE(6,'(A)')' NLLSQ USED WITH REACTION PATH; '//
1'THIS OPTION IS NOT ALLOWED'
STOP
ENDIF
IF(INDEX(KEYWRD,'SIGMA').NE.0)THEN
WRITE(6,'(A)')' SIGMA USED WITH REACTION PATH; '//
1'THIS OPTION IS NOT ALLOWED'
STOP
ENDIF
IF(INDEX(KEYWRD,'STEP')+INDEX(KEYWRD,'POINTS').NE.0)THEN
STEP=READA(KEYWRD,INDEX(KEYWRD,'STEP=')+5)
NPTS=READA(KEYWRD,INDEX(KEYWRD,'POINT=')+6)
IF(NPTS.GT.200)THEN
WRITE(6,'(///,'' ONLY TWO HUNDRED POINTS ALLOWED IN REACT
1'',''ION COORDINATE'')')
STOP
ENDIF
IF(LPARAM.EQ.1.AND.STEP.LE.0)THEN
WRITE(6,'(///,'' STEP FOR BOND LENGTH SHOULD BE SET POSIT
1IVE '',''TO PREVENT TWO ATOMS COLLAPSE'')')
STOP
ENDIF
GO TO 220
ENDIF
190 READ(5,'(A)',END=210) LINE
CALL NUCHAR(LINE,VALUE,NREACT)
IF(NREACT.EQ.0)GOTO 210
DO 200 I=1,NREACT
IJ=IREACT+I
IF(IJ.GT.200)THEN
WRITE(6,'(///,'' ONLY TWO HUNDRED POINTS ALLOWED IN REACT
1ION'','' COORDINATE'')')
STOP
ENDIF
REACT(IJ)=VALUE(I)*CONVRT
IF(ABS(REACT(IJ)-REACT(IJ-1)).LT.1.D-5)THEN
DUM1 = REACT(IJ)/CONVRT
DUM2 = REACT(IJ-1)/CONVRT
WRITE(6,'(///,'' TWO ADJACENT POINTS ARE IDENTICAL: '',
1 F7.3,2X,F7.3,/,'' THIS IS NOT ALLOWED IN A PATH CALCULATION'')')
2 DUM1,DUM2
STOP
ENDIF
200 CONTINUE
IREACT=IREACT+NREACT
GO TO 190
210 CONTINUE
DEGREE=1.D0
IF(LPARAM.GT.1)DEGREE=90.D0/ASIN(1.D0)
IF(IREACT.LE.1) THEN
WRITE(6,'(//10X,'' NO POINTS SUPPLIED FOR REACTION PATH'')')
WRITE(6,'(//10X,'' GEOMETRY AS READ IN IS AS FOLLOWS'')')
CALL GEOUT(1)
STOP
ELSE
WRITE(6,'(//10X,'' POINTS ON REACTION COORDINATE'')')
WRITE(6,'(10X,8F8.2)')(REACT(I)*DEGREE,I=1,IREACT)
ENDIF
IEND=IREACT+1
REACT(IEND)=-1.D12
C
C OUTPUT GEOMETRY AS FEEDBACK
C
220 CALL WRTTXT(6)
IF(INDEX(KEYWRD,'NOLOG').EQ.0)THEN
OPEN(UNIT=11, FORM='FORMATTED', STATUS='UNKNOWN',
+FILE=GETNAM('FOR011'))
CALL WRTTXT(11)
ENDIF
CALL GEOUT(1)
CALL GMETRY(GEO,COORD)
C
C IF A POLYMER, EXPAND TO MERS
C
IF(INDEX(KEYWRD,' MERS').NE.0)CALL MAKPOL(COORD)
IF (INDEX(KEYWRD,'NOXYZ') .EQ. 0) THEN
IF(INDEX(KEYWRD,'0SCF').NE.0)THEN
C
C WRITE OUT CARTESIAN COORDINATES FOR USE AS A DATA-SET
C
WRITE(6,'(A)')' GEOMETRY IN CARTESIAN COORDINATE FORMAT'
CALL WRTTXT(6)
J=0
DO 230 I=1,NATOMS
IF(LABELS(I).NE.99)THEN
J=J+1
WRITE(6,'(2X,A,3(F19.13,I3))')
1 ELEMNT(LABELS(I)),(COORD(K,J),1,K=1,3)
ENDIF
230 CONTINUE
ELSE
WRITE(6,'(//10X,''CARTESIAN COORDINATES '',/)')
WRITE(6,'(4X,''NO.'',7X,''ATOM'',9X,''X'',
1 9X,''Y'',9X,''Z'',/)')
L=0
DO 240 I=1,NATOMS
IF(LABELS(I) .EQ. 99.OR.LABELS(I).EQ.107) GOTO 240
L=L+1
WRITE(6,'(I6,8X,A2,4X,3F10.4)')
1 L,ELEMNT(LABELS(I)),(COORD(J,L),J=1,3)
240 CONTINUE
ENDIF
ENDIF
C
C C is not actually used in this call.
C
CALL SYMTRZ(COORD,C,NORBS,NORBS,.FALSE.,.FALSE.)
WRITE(6,'(//'' MOLECULAR POINT GROUP : '',A4)') NAME
IF( INDEX(KEYWRD,' XYZ') .NE. 0 )THEN
IF( NVAR .NE. 0 .AND.
1 INT.AND.(NDEP .NE. 0 .OR. NVAR.LT.3*NUMAT-6)) THEN
IF(NDEP.NE.0)
1WRITE(6,'(//10X,'' INTERNAL COORDINATES READ IN, AND SYMMETRY''
2,/10X,'' SPECIFIED, BUT CALCULATION TO BE RUN IN CARTESIAN ''
3,''COORDINATES'')')
IF(NVAR.LT.3*NUMAT-6)
1WRITE(6,'(//10X,'' INTERNAL COORDINATES READ IN, AND'',
2'' CALCULATION '',/10X,''TO BE RUN IN CARTESIAN COORDINATES, '',
3/10X,''BUT NOT ALL COORDINATES MARKED FOR OPTIMISATION'')')
WRITE(6,'(//10X,'' THIS INVOLVES A LOGICALLLY ABSURD CHOICE'
1',/10X,'' SO THE CALCULATION IS TERMINATED AT THIS POINT'')')
STOP
ENDIF
SUMX=0.D0
SUMY=0.D0
SUMZ=0.D0
DO 250 J=1,NUMAT
SUMX=SUMX+COORD(1,J)
SUMY=SUMY+COORD(2,J)
250 SUMZ=SUMZ+COORD(3,J)
SUMX=SUMX/NUMAT
SUMY=SUMY/NUMAT
SUMZ=SUMZ/NUMAT
DO 260 J=1,NUMAT
GEO(1,J)=COORD(1,J)-SUMX
GEO(2,J)=COORD(2,J)-SUMY
260 GEO(3,J)=COORD(3,J)-SUMZ
NA(1)=99
J=0
NVAR=0
DO 280 I=1,NATOMS
IF(LABELS(I).NE.99)THEN
J=J+1
IF(J.EQ.1)THEN
K=0
ELSEIF(J.LT.4)THEN
K=MIN(3,I-1)
ELSE
K=3
ENDIF
DO 270 L=1,K
NVAR=NVAR+1
LOC(1,NVAR)=J
LOC(2,NVAR)=L
270 XPARAM(NVAR)=GEO(L,J)
LABELS(J)=LABELS(I)
ENDIF
280 CONTINUE
NATOMS=NUMAT
ELSE
IF(NVAR.EQ.0) RETURN
IF( .NOT. INT.AND.(NDEP .NE. 0 .OR. NVAR.LT.3*NUMAT-6)) THEN
IF(NDEP.NE.0)
1WRITE(6,'(//10X,'' CARTESIAN COORDINATES READ IN, AND SYMMETRY''
2,/10X,'' SPECIFIED, BUT CALCULATION TO BE RUN IN INTERNAL ''
3,''COORDINATES'')')
IF(NVAR.LT.3*NUMAT-6)
1WRITE(6,'(//10X,'' CARTESIAN COORDINATES READ IN, AND'',
2'' CALCULATION '',/10X,''TO BE RUN IN INTERNAL COORDINATES, '',
3/10X,''BUT NOT ALL COORDINATES MARKED FOR OPTIMISATION'')')
WRITE(6,'(//10X,''MOPAC, BY DEFAULT, USES INTERNAL COORDINAT
1ES'',/10X,''TO SPECIFY CARTESIAN COORDINATES USE KEY-WORD :XYZ:'')
2')
WRITE(6,'(10X,''YOUR CURRENT CHOICE OF KEY-WORDS INVOLVES''
1,'' A LOGICALLLY'',/10X,''ABSURD CHOICE SO THE CALCULATION IS'',
2'' TERMINATED AT THIS POINT'')')
STOP
ENDIF
ENDIF
RETURN
END
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