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SUBROUTINE REFER
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
COMMON
1 /REFS/ ALLREF(107,4)
2 /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
3 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
4 NCLOSE,NOPEN,NDUMY,FRACT
5 /KEYWRD/ KEYWRD
LOGICAL ALLOK, ELEMNS(107), MIXOK, MIX
SAVE MIX
CHARACTER KEYWRD*241, ALLREF*80
DATA MIX/.FALSE./
MIXOK=(INDEX(KEYWRD,'PARASOK').NE.0)
DO 10 I=1,102
10 ELEMNS(I)=.FALSE.
IF(INDEX(KEYWRD,'PM3').NE.0)THEN
MODE=4
ELSEIF(INDEX(KEYWRD,'AM1').NE.0)THEN
MODE=3
ELSEIF(INDEX(KEYWRD,'MINDO').NE.0)THEN
MODE=2
ELSE
MODE=1
ENDIF
ALLREF(99,MODE)=' DUMMY ATOMS ARE USED; THESE DO NOT AFFECT '
1//'THE CALCULATION'
ALLREF(100,MODE)=' '
DO 20 I=1,NUMAT
J=NAT(I)
20 ELEMNS(J)=.TRUE.
ALLOK=.TRUE.
DO 30 I=1,102
IF(ELEMNS(I))THEN
IF(I.LT.99.AND..NOT.MIX.AND.MODE.EQ.3)
1MIX=(INDEX(ALLREF(I,3),'MNDO').NE.0)
IF(ALLREF(I,MODE)(1:1).NE.' ')THEN
WRITE(6,'(A,I3)')' DATA ARE NOT AVAILABLE FOR ELEMENT NO.
1',I
ALLOK=.FALSE.
ELSE
WRITE(6,'(A)')ALLREF(I,MODE)
ENDIF
ENDIF
30 CONTINUE
IF(MIX.AND..NOT.MIXOK)THEN
WRITE(6,40)
1 'SOME ELEMENTS HAVE BEEN SPECIFIED FOR WHICH ONLY MNDO',
2 'PARAMETERS ARE AVAILABLE. SUCH MIXTURES OF METHODS ARE',
3 'VERY RISKY AND HAVE NOT BEEN FULLY TESTED. IF YOU FEEL',
4 'THE RISK IS WORTH WHILE - CHECK THE MANUAL FIRST - THEN',
5 'SPECIFY "PARASOK" IN THE KEYWORDS'
STOP
ENDIF
IF(ALLOK)RETURN
WRITE(6,40)
1 'SOME ELEMENTS HAVE BEEN SPECIFIED FOR WHICH',
2 'NO PARAMETERS ARE AVAILABLE. CALCULATION STOPPED.'
STOP
40 FORMAT(/////10X,A,4(/10X,A))
END
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