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|
SUBROUTINE MOLDAT(MODE)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
COMMON /GEOKST/ NATOMS,LABELS(NUMATM),
1 NA(NUMATM),NB(NUMATM),NC(NUMATM)
COMMON /MOLMEC/ HTYPE(4),NHCO(4,20),NNHCO,ITYPE
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
2 NCLOSE,NOPEN,NDUMY,FRACT
3 /KEYWRD/ KEYWRD
4 /NATORB/ NATORB(107)
COMMON /CORE / CORE(107)
1 /BETAS / BETAS(107),BETAP(107),BETAD(107)
2 /MOLORB/ USPD(MAXORB),PSPD(MAXORB)
3 /VSIPS / VS(107),VP(107),VD(107)
4 /ONELEC/ USS(107),UPP(107),UDD(107)
COMMON /ATHEAT/ ATHEAT
1 /POLVOL/ POLVOL(107)
2 /MULTIP/ DD(107),QQ(107),AM(107),AD(107),AQ(107)
3 /TWOELE/ GSS(107),GSP(107),GPP(107),GP2(107),HSP(107)
4 ,GSD(107),GPD(107),GDD(107)
5 /IDEAA / GUESA1(107,10),GUESA2(107,10),GUESA3(107,10)
6 /IDEAS / GUESS1(107,10),GUESS2(107,10),GUESS3(107,10)
7 /IDEAP / GUESP1(107,10),GUESP2(107,10),GUESP3(107,10)
COMMON /ALPHA / ALP(107)
1 /REFS/ ALLREF(107,4)
COMMON /MNDO/ USSM(107), UPPM(107), UDDM(107), ZSM(107),
1ZPM(107), ZDM(107), BETASM(107), BETAPM(107), BETADM(107),
2ALPM(107), EISOLM(107), DDM(107), QQM(107), AMM(107),
3ADM(107), AQM(107), GSSM(107), GSPM(107), GPPM(107),
4GP2M(107), HSPM(107), POLVOM(107)
COMMON /PM3 / USSPM3(107), UPPPM3(107), UDDPM3(107), ZSPM3(107),
1ZPPM3(107), ZDPM3(107), BETASP(107), BETAPP(107), BETADP(107),
2ALPPM3(107), EISOLP(107), DDPM3(107), QQPM3(107), AMPM3(107),
3ADPM3(107), AQPM3(107) ,GSSPM3(107), GSPPM3(107), GPPPM3(107),
4GP2PM3(107), HSPPM3(107),POLVOP(107)
COMMON /AM1BLO/USSAM1(107), UPPAM1(107), UDDAM1(107), ZSAM1(107),
1ZPAM1(107), ZDAM1(107), BETASA(107), BETAPA(107), BETADA(107),
2ALPAM1(107), EISOLA(107), DDAM1(107), QQAM1(107), AMAM1(107),
3ADAM1(107), AQAM1(107) ,GSSAM1(107), GSPAM1(107), GPPAM1(107),
4GP2AM1(107), HSPAM1(107),POLVOA(107)
COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM)
PARAMETER (MDUMY=MAXPAR**2-MPACK)
COMMON /SCRACH/ RXYZ(MPACK), XDUMY(MDUMY)
*
* COMMON BLOCKS FOR MINDO/3
*
COMMON /ONELE3 / USS3(18),UPP3(18)
1 /ATOMI3 / EISOL3(18),EHEAT3(18)
2 /EXPON3 / ZS3(18),ZP3(18)
*
* END OF MINDO/3 COMMON BLOCKS
*
COMMON /EXPONT/ ZS(107),ZP(107),ZD(107)
COMMON /ATOMIC/ EISOL(107),EHEAT(107)
DIMENSION COORD(3,NUMATM), ISWAP(2,20), ESTORE(107)
CHARACTER*241 KEYWRD, OLDE(20)*6, ALLREF*80
LOGICAL DEBUG, UHF,EXCI, TRIP, MINDO3, BIRAD, AM1, LPM3,
1LMNDO, HALFE, SLOW
DATA ESTORE(1)/0.D0/
IF(ESTORE(1).EQ.0.D0)THEN
DO 9 I=1,107
9 ESTORE(I)=EHEAT(I)
ENDIF
DO 8 I=1,107
8 EHEAT(I)=ESTORE(I)
DEBUG = (INDEX(KEYWRD,'MOLDAT').NE.0)
LPM3 = (INDEX(KEYWRD,'PM3').NE.0)
MINDO3= (INDEX(KEYWRD,'MINDO').NE.0)
UHF=(INDEX(KEYWRD,'UHF') .NE. 0)
AM1= (INDEX(KEYWRD,'AM1').NE.0)
LMNDO=(.NOT.AM1.AND..NOT.LPM3)
KHARGE=0
I=INDEX(KEYWRD,'CHARGE')
IF(I.NE.0) KHARGE=READA(KEYWRD,I)
ELECS=-KHARGE
NDORBS=0
ATHEAT=0.D0
EAT=0.D0
NUMAT=0
IF(MODE.EQ.1) GOTO 80
IF ( LMNDO ) THEN
*
* SWITCH IN MNDO PARAMETERS
*
C
C ZERO OUT GAUSSIAN 1 FOR CARBON. THIS WILL BE USED IN
C ROTATE TO DECIDE WHETHER OR NOT TO USE AM1-TYPE GAUSSIANS
C
GUESS1(6,1)=0.D0
DO 10 I=1,107
IF(.NOT.MINDO3) POLVOL(I)=POLVOM(I)
ZS(I)=ZSM(I)
ZP(I)=ZPM(I)
ZD(I)=ZDM(I)
USS(I)=USSM(I)
UPP(I)=UPPM(I)
UDD(I)=UDDM(I)
BETAS(I)=BETASM(I)
BETAP(I)=BETAPM(I)
BETAD(I)=BETADM(I)
ALP(I)=ALPM(I)
EISOL(I)=EISOLM(I)
DD(I)=DDM(I)
QQ(I)=QQM(I)
AM(I)=AMM(I)
AD(I)=ADM(I)
AQ(I)=AQM(I)
GSS(I)=GSSM(I)
GPP(I)=GPPM(I)
GSP(I)=GSPM(I)
GP2(I)=GP2M(I)
HSP(I)=HSPM(I)
10 CONTINUE
ELSEIF( LPM3 ) THEN
*
* SWITCH IN MNDO-PM3 PARAMETERS
*
DO 30 I=1,107
DO 20 J=1,10
GUESS1(I,J)=GUESP1(I,J)
GUESS2(I,J)=GUESP2(I,J)
20 GUESS3(I,J)=GUESP3(I,J)
POLVOL(I)=POLVOP(I)
ZS(I)=ZSPM3(I)
ZP(I)=ZPPM3(I)
ZD(I)=ZDPM3(I)
USS(I)=USSPM3(I)
UPP(I)=UPPPM3(I)
UDD(I)=UDDPM3(I)
BETAS(I)=BETASP(I)
BETAP(I)=BETAPP(I)
BETAD(I)=BETADP(I)
ALP(I)=ALPPM3(I)
EISOL(I)=EISOLP(I)
DD(I)=DDPM3(I)
QQ(I)=QQPM3(I)
AM(I)=AMPM3(I)
AD(I)=ADPM3(I)
AQ(I)=AQPM3(I)
GSS(I)=GSSPM3(I)
GPP(I)=GPPPM3(I)
GSP(I)=GSPPM3(I)
GP2(I)=GP2PM3(I)
HSP(I)=HSPPM3(I)
30 CONTINUE
ELSE
*
* SWITCH IN AM1 PARAMETERS
*
DO 50 I=1,107
DO 40 J=1,10
GUESS1(I,J)=GUESA1(I,J)
GUESS2(I,J)=GUESA2(I,J)
40 GUESS3(I,J)=GUESA3(I,J)
POLVOL(I)=POLVOA(I)
ZS(I)=ZSAM1(I)
ZP(I)=ZPAM1(I)
ZD(I)=ZDAM1(I)
USS(I)=USSAM1(I)
UPP(I)=UPPAM1(I)
UDD(I)=UDDAM1(I)
BETAS(I)=BETASA(I)
BETAP(I)=BETAPA(I)
BETAD(I)=BETADA(I)
ALP(I)=ALPAM1(I)
EISOL(I)=EISOLA(I)
DD(I)=DDAM1(I)
QQ(I)=QQAM1(I)
AM(I)=AMAM1(I)
AD(I)=ADAM1(I)
AQ(I)=AQAM1(I)
GSS(I)=GSSAM1(I)
GPP(I)=GPPAM1(I)
GSP(I)=GSPAM1(I)
GP2(I)=GP2AM1(I)
HSP(I)=HSPAM1(I)
50 CONTINUE
ENDIF
C
C SWAP IN OLD PARAMETERS FOR ELEMENTS. OLDE CONTAINS THE
C CHARACTER NAME OF THE ELEMENT, AND ISWAP(1,1:NEWELE) CONTAINS
C THE ATOMIC NUMBER OF THE ELEMENT. ISWAP(2,1:NEWELE) CONTAINS
C THE STORAGE ADDRESS OF THE OLD SET OF PARAMETERS.
C
NEWELE=2
OLDE(1)=' S1978'
ISWAP(1,1)=16
ISWAP(2,1)=91
OLDE(2)='SI1978'
ISWAP(1,2)=14
ISWAP(2,2)=90
C$DOIT ASIS
DO 60 K=1,NEWELE
IF(INDEX(KEYWRD,OLDE(K)).NE.0)THEN
I=ISWAP(1,K)
J=ISWAP(2,K)
ALLREF(I,3)=ALLREF(J,1)
ALLREF(I,1)=ALLREF(J,1)
ZS(I)=ZS(J)
ZP(I)=ZP(J)
ZD(I)=ZD(J)
USS(I)=USS(J)
UPP(I)=UPP(J)
UDD(I)=UDD(J)
BETAS(I)=BETAS(J)
BETAP(I)=BETAP(J)
BETAD(I)=BETAD(J)
ALP(I)=ALP(J)
EISOL(I)=EISOL(J)
DD(I)=DD(J)
QQ(I)=QQ(J)
AM(I)=AM(J)
AD(I)=AD(J)
AQ(I)=AQ(J)
IF(GSS(J).NE.0)GSS(I)=GSS(J)
IF(GPP(J).NE.0)GPP(I)=GPP(J)
IF(GSP(J).NE.0)GSP(I)=GSP(J)
IF(GP2(J).NE.0)GP2(I)=GP2(J)
IF(HSP(J).NE.0)HSP(I)=HSP(J)
ENDIF
60 CONTINUE
IF( MINDO3 ) THEN
DO 70 I=1,17
IF(I.NE.2.AND.I.NE.10)THEN
USS(I)=USS3(I)
UPP(I)=UPP3(I)
EISOL(I)=EISOL3(I)
EHEAT(I)=EHEAT3(I)
ZS(I)=ZS3(I)
ZP(I)=ZP3(I)
GSS(I)=GSSM(I)
GPP(I)=GPPM(I)
GSP(I)=GSPM(I)
GP2(I)=GP2M(I)
HSP(I)=HSPM(I)
ENDIF
70 CONTINUE
ENDIF
80 CONTINUE
IF(USS(1) .GT. -1.D0) THEN
WRITE(6,'('' THE HAMILTONIAN REQUESTED IS NOT AVAILABLE IN''
1,'' THIS PROGRAM'')')
STOP
ENDIF
IA=1
IB=0
NHEAVY=0
DO 130 II=1,NATOMS
IF(LABELS(II).EQ.99.OR.LABELS(II).EQ.107) GOTO 130
NUMAT=NUMAT+1
NAT(NUMAT)=LABELS(II)
NFIRST(NUMAT)=IA
NI=NAT(NUMAT)
ATHEAT=ATHEAT+EHEAT(NI)
EAT =EAT +EISOL(NI)
ELECS=ELECS+CORE(NI)
IB=IA+NATORB(NI)-1
NMIDLE(NUMAT)=IB
IF(NATORB(NI).EQ.9)NDORBS=NDORBS+5
IF(NATORB(NI).EQ.9)NMIDLE(NUMAT)=IA+3
NLAST(NUMAT)=IB
IF(IA.GT.MAXORB) GOTO 270
USPD(IA)=USS(NI)
IF(IA.EQ.IB) GOTO 120
K=IA+1
K1=IA+3
C$DOIT ASIS
DO 90 J=K,K1
IF(J.GT.MAXORB) GOTO 270
USPD(J)=UPP(NI)
90 CONTINUE
NHEAVY=NHEAVY+1
100 IF(K1.EQ.IB)GOTO 120
K=K1+1
C$DOIT ASIS
DO 110 J=K,IB
110 USPD(J)=UDD(NI)
120 CONTINUE
130 IA=IB+1
IF(NUMAT.EQ.1)THEN
IF(INDEX(KEYWRD,'FORCE').NE.0)THEN
WRITE(6,'(///,A)')' A SINGLE ATOM HAS NO VIBRATIONAL MO
1DES'
STOP
ENDIF
ENDIF
IF(MODE.NE.1)CALL REFER
ATHEAT=ATHEAT-EAT*23.061D0
NORBS=NLAST(NUMAT)
IF(NORBS.GT.MAXORB)THEN
WRITE(6,'(//10X,''**** MAX. NUMBER OF ORBITALS:'',I4,/
1 10X,''NUMBER OF ORBITALS IN SYSTEM:'',I4)')
2MAXORB,NORBS
STOP
ENDIF
NLIGHT=NUMAT-NHEAVY
N2EL=50*NHEAVY*(NHEAVY-1)+10*NHEAVY*NLIGHT+(NLIGHT*(NLIGHT-1))/2
IF(N2EL.GT.N2ELEC)THEN
WRITE(6,'(//10X,''**** MAX. NUMBER OF TWO-ELECTRON INTEGRALS:''
1,I8,/
2 10X,''NUMBER OF TWO ELECTRON INTEGRALS IN SYSTEM:'',
3I8)')
4N2ELEC,N2EL
STOP
ENDIF
C
C NOW TO CALCULATE THE NUMBER OF LEVELS OCCUPIED
TRIP=(INDEX(KEYWRD,'TRIP').NE.0)
EXCI=(INDEX(KEYWRD,'EXCI').NE.0)
BIRAD=(EXCI.OR.INDEX(KEYWRD,'BIRAD').NE.0)
IF(INDEX(KEYWRD,'C.I.') .NE. 0 .AND. UHF ) THEN
WRITE(6,'(//10X,''C.I. NOT ALLOWED WITH UHF '')')
STOP
ENDIF
C
C NOW TO WORK OUT HOW MANY ELECTRONS ARE IN EACH TYPE OF SHELL
C
NALPHA=0
NBETA=0
C
C PROTECT DUMB USERS FROM DUMB ERRORS!
C
NELECS=MAX(ELECS+0.5D0,0.D0)
NELECS=MIN(2*NORBS,NELECS)
NCLOSE=0
NOPEN=0
IF( UHF ) THEN
FRACT=1.D0
NBETA=NELECS/2
IF( TRIP ) THEN
IF(NBETA*2 .NE. NELECS) THEN
WRITE(6,'(//10X,''TRIPLET SPECIFIED WITH ODD NUMBER'',
1 '' OF ELECTRONS, CORRECT FAULT '')')
STOP
ELSE
IF(MODE.NE.1)
1WRITE(6,'(//'' TRIPLET STATE CALCULATION'')')
NBETA=NBETA-1
ENDIF
ENDIF
IF(INDEX(KEYWRD,'QUAR').NE.0) THEN
IF(NBETA*2 .EQ. NELECS) THEN
WRITE(6,'(//10X,''QUARTET SPECIFIED WITH EVEN NUMBER'',
1 '' OF ELECTRONS, CORRECT FAULT '')')
STOP
ELSE
IF(MODE.NE.1)
1WRITE(6,'(//'' QUARTET STATE CALCULATION'')')
NBETA=NBETA-1
ENDIF
ENDIF
IF(INDEX(KEYWRD,'QUIN').NE.0) THEN
IF(NBETA*2 .NE. NELECS) THEN
WRITE(6,'(//10X,''QUINTET SPECIFIED WITH ODD NUMBER'',
1 '' OF ELECTRONS, CORRECT FAULT '')')
STOP
ELSE
IF(MODE.NE.1)
1WRITE(6,'(//'' QUINTET STATE CALCULATION'')')
NBETA=NBETA-2
ENDIF
ENDIF
IF(INDEX(KEYWRD,'SEXT').NE.0) THEN
IF(NBETA*2 .EQ. NELECS) THEN
WRITE(6,'(//10X,''SEXTET SPECIFIED WITH EVEN NUMBER'',
1 '' OF ELECTRONS, CORRECT FAULT '')')
STOP
ELSE
IF(MODE.NE.1)WRITE(6,'(//'' SEXTET STATE CALCULATION'')')
NBETA=NBETA-2
ENDIF
ENDIF
NALPHA=NELECS-NBETA
IF(MODE.NE.1)
1WRITE(6,'(//10X,''UHF CALCULATION, NO. OF ALPHA ELECTRONS ='',I
23,/27X,''NO. OF BETA ELECTRONS ='',I3)')NALPHA,NBETA
ELSE
C
C NOW TO DETERMINE OPEN AND CLOSED SHELLS
C
IELEC=0
ILEVEL=0
IF( TRIP .OR. EXCI .OR. BIRAD ) THEN
IF( (NELECS/2)*2 .NE. NELECS) THEN
WRITE(6,'(//10X,''SYSTEM SPECIFIED WITH ODD NUMBER'',
1 '' OF ELECTRONS, CORRECT FAULT '')')
STOP
ENDIF
IF(MODE.NE.1) THEN
IF(BIRAD)WRITE(6,'(//'' SYSTEM IS A BIRADICAL'')')
IF(TRIP )WRITE(6,'(//'' TRIPLET STATE CALCULATION'')')
IF(EXCI )WRITE(6,'(//'' EXCITED STATE CALCULATION'')')
ENDIF
IELEC=2
ILEVEL=2
ELSEIF((NELECS/2)*2.NE.NELECS) THEN
IELEC=1
ILEVEL=1
ENDIF
IF(INDEX(KEYWRD,'QUAR').NE.0) THEN
IF(MODE.NE.1)WRITE(6,'(//'' QUARTET STATE CALCULATION'')')
IELEC=3
ILEVEL=3
ENDIF
IF(INDEX(KEYWRD,'QUIN').NE.0) THEN
IF(MODE.NE.1)WRITE(6,'(//'' QUINTET STATE CALCULATION'')')
IELEC=4
ILEVEL=4
ENDIF
IF(INDEX(KEYWRD,'SEXT').NE.0) THEN
IF(MODE.NE.1)WRITE(6,'(//'' SEXTET STATE CALCULATION'')')
IELEC=5
ILEVEL=5
ENDIF
I=INDEX(KEYWRD,'OPEN(')
IF(I.NE.0)THEN
IELEC=READA(KEYWRD,I)
ILEVEL=READA(KEYWRD,I+7)
ENDIF
NCLOSE=NELECS/2
NOPEN = NELECS-NCLOSE*2
IF( IELEC.NE.0 )THEN
IF((NELECS/2)*2.EQ.NELECS .NEQV.
1 (IELEC/2)*2.EQ.IELEC) THEN
WRITE(6,'('' IMPOSSIBLE NUMBER OF OPEN SHELL ELECTR
1ONS'')')
STOP
ENDIF
NCLOSE=NCLOSE-IELEC/2
NOPEN=ILEVEL
IF(NCLOSE+NOPEN.GT.NORBS)THEN
WRITE(6,'(A)')' NUMBER OF DOUBLY FILLED PLUS PARTLY FILLE
1D LEVELS'
WRITE(6,'(A)')' GREATER THAN TOTAL NUMBER OF ORBITALS.'
STOP
ENDIF
FRACT=IELEC*1.D0/ILEVEL
IF(MODE.NE.1)
1WRITE(6,'('' THERE ARE'',I3,'' DOUBLY FILLED LEVELS'')')NCLOSE
ENDIF
IF(MODE.NE.1)WRITE(6,'(//10X,''RHF CALCULATION, NO. OF '',
1''DOUBLY OCCUPIED LEVELS ='',I3)')NCLOSE
IF(MODE.NE.1 .AND. NOPEN.NE.0.AND.ABS(FRACT-1.D0).LT.1.D-4)
1WRITE(6,'(/27X,''NO. OF SINGLY OCCUPIED LEVELS ='',I3)')NOPEN
IF(MODE.NE.1 .AND. NOPEN.NE.0.AND.ABS(FRACT-1.D0).GT.1.D-4)
1WRITE(6,'(/27X,''NO. OF LEVELS WITH OCCUPANCY'',F6.3,'' ='',I3)')
2FRACT,NOPEN
IF(INDEX(KEYWRD,'C.I.=(').NE.0) THEN
I=READA(KEYWRD,INDEX(KEYWRD,'C.I.=(')+5)-
1 READA(KEYWRD,INDEX(KEYWRD,'C.I.=(')+7)
IF(NOPEN.GT.I)THEN
WRITE(6,'(//,'' NUMBER OF OPEN-SHELLS ALLOWED IN C.I. IS
1LESS '' /'' THAN THAT SPECIFIED BY OTHER KEYWORDS'')
2')
STOP
ENDIF
ENDIF
IF(INDEX(KEYWRD,'C.I.').NE.0.AND.NOPEN.EQ.0)THEN
NOPEN=1
NCLOSE=NCLOSE-1
FRACT=2.D0
ENDIF
NOPEN=NOPEN+NCLOSE
ENDIF
C
C WORK OUT IF DEFINED SPIN-STATE ALLOWED
C
MSDEL=INDEX(KEYWRD,' MS')
IF(MSDEL.NE.0)THEN
MSDEL=1.0001D0*READA(KEYWRD,INDEX(KEYWRD,' MS'))
ELSE
IF(INDEX(KEYWRD,'TRIP')+INDEX(KEYWRD,'QUAR').GT.0)MSDEL=1
IF(INDEX(KEYWRD,'QUIN')+INDEX(KEYWRD,'SEXT').GT.0)MSDEL=2
ENDIF
IF(MSDEL.NE.0.AND..NOT.UHF)THEN
C
C MSDEL = NUMBER OF ALPHA ELECTRONS - NUMBER OF BETA ELECTRONS
C
NDOUBL=99
IF(INDEX(KEYWRD,'C.I.=(').NE.0)THEN
NDOUBL=READA(KEYWRD,INDEX(KEYWRD,'C.I.=(')+7)
NMOS=READA(KEYWRD,INDEX(KEYWRD,'C.I.=(')+5)
ELSEIF (INDEX(KEYWRD,'C.I.=').NE.0)THEN
NMOS=READA(KEYWRD,INDEX(KEYWRD,'C.I.=')+5)
ELSE
NMOS=NOPEN-NCLOSE
ENDIF
IF(NDOUBL.EQ.99)THEN
J=MAX(MIN((NCLOSE+NOPEN+1)/2-(NMOS-1)/2,NORBS-NMOS+1),1)
ELSE
J=NCLOSE-NDOUBL+1
ENDIF
NE=MAX(0.D0,(NCLOSE-J+1.D0))*2.D0+
1 MAX(0.D0,(NOPEN-NCLOSE)*FRACT) + 0.5D0
NUPP=(NE+1)/2+MSDEL
NDOWN=NE-NUPP
C
C NUPP = NUMBER OF ALPHA ELECTRONS IN ACTIVE SPACE
C NDOWN = NUMBER OF BETA ELECTRONS IN ACTIVE SPACE
C
IF(NUPP*NDOWN.LT.0.OR.NUPP.GT.NMOS.OR.NDOWN.GT.NMOS)THEN
WRITE(6,'(A)')
1' SPECIFIED SPIN COMPONENT NOT SPANNED BY ACTIVE SPACE'
STOP
ENDIF
ENDIF
C# WRITE(6,'('' NOPEN,NCLOSE,NALPHA,NBETA,FRACT'',4I4,F12.5)')
C# 1 NOPEN, NCLOSE, NLAPHA, NBETA, FRACT
C
C MAKE SURE ANALYT IS NOT USED WITH ANALYTICAL C.I. DERIVATIVES
C
HALFE = (NOPEN.GT.NCLOSE.AND.FRACT.NE.2.D0.AND.FRACT.NE.0.D0
1 .OR. INDEX(KEYWRD,'C.I.').NE.0)
SLOW=(INDEX(KEYWRD,'EXCI').NE.0.OR.
1INDEX(KEYWRD,'ROOT').NE.0.AND.INDEX(KEYWRD,'ROOT=1').EQ.0)
IF(HALFE)HALFE=(.NOT.SLOW)
IF(INDEX(KEYWRD,'NOANCI').EQ.0.AND.
1INDEX(KEYWRD,'ANALYT').NE.0.AND.HALFE)THEN
WRITE(6,*)
WRITE(6,'(A)')' KEYWORD ''ANALYT'' CANNOT BE USED HERE: ',
1' ANALYICAL C.I. DERIVATIVES MUST USE FINITE DIFFERENCES',
2' TO CORRECT, REMOVE KEYWORD ''ANALYT'' OR ADD ''NOANCI'''
STOP
ENDIF
YY=FLOAT(KHARGE)/(NORBS+1.D-10)
L=0
DO 160 I=1,NUMAT
NI=NAT(I)
XX=1.D0/(NLAST(I)-NFIRST(I)+1+1.D-10)
W=CORE(NI)*XX-YY
IA=NFIRST(I)
IC=NMIDLE(I)
IB=NLAST(I)
C$DOIT ASIS
DO 140 J=IA,IC
L=L+1
140 PSPD(L)=W
C$DOIT ASIS
DO 150 J=IC+1,IB
L=L+1
150 PSPD(L)=0.D0
160 CONTINUE
C
C WRITE OUT THE INTERATOMIC DISTANCES
C
CALL GMETRY(GEO,COORD)
RMIN=100.D0
L=0
DO 170 I=1,NUMAT
DO 170 J=1,I
L=L+1
RXYZ(L)=SQRT((COORD(1,I)-COORD(1,J))**2+
1 (COORD(2,I)-COORD(2,J))**2+
2 (COORD(3,I)-COORD(3,J))**2)
IF(RMIN.GT.RXYZ(L) .AND. I .NE. J .AND.
1 (NAT(I).LT.103 .OR. NAT(J).LT.103)) THEN
IMINR=I
JMINR=J
RMIN=RXYZ(L)
ENDIF
170 CONTINUE
NNHCO=0
C
C SET UP MOLECULAR-MECHANICS CORRECTION TO -(C=O)-(NH)- LINKAGE
C THIS WILL BE USED IF MMOK HAS BEEN SPECIFIED.
C
ITYPE=1
IF(INDEX(KEYWRD,'AM1').NE.0)ITYPE=2
IF(INDEX(KEYWRD,'PM3').NE.0)ITYPE=3
IF(INDEX(KEYWRD,'MINDO').NE.0)ITYPE=4
C
C IDENTIFY O=C-N-H SYSTEMS VIA THE INTERATOMIC DISTANCES MATRIX
DO 220 I=1,NUMAT
IF(NAT(I).NE.8) GOTO 220
DO 210 J=1,NUMAT
IF(NAT(J).NE.6) GOTO 210
IJ=MAX(I,J)
JI=I+J-IJ
IF(RXYZ((IJ*(IJ-1))/2+JI).GT.1.3)GOTO 210
DO 200 K=1,NUMAT
IF(NAT(K).NE.7) GOTO 200
JK=MAX(J,K)
KJ=J+K-JK
IF(RXYZ((JK*(JK-1))/2+KJ).GT.1.6)GOTO 200
DO 190 L=1,NUMAT
IF(NAT(L).NE.1) GOTO 190
KL=MAX(K,L)
LK=K+L-KL
IF(RXYZ((KL*(KL-1))/2+LK).GT.1.3)GOTO 190
C
C WE HAVE A H-N-C=O SYSTEM. THE ATOM NUMBERS ARE L-K-J-I
C NOW SEARCH OUT ATOM ATTACHED TO NITROGEN, THIS SPECIFIES
C THE SYSTEM X-N-C=O
C
DO 180 M=1,NUMAT
IF(M.EQ.K.OR.M.EQ.L.OR.M.EQ.J) GOTO 180
MK=MAX(M,K)
KM=M+K-MK
IF(RXYZ((MK*(MK-1))/2+KM).GT.1.7)GOTO 180
NNHCO=NNHCO+1
NHCO(1,NNHCO)=I
NHCO(2,NNHCO)=J
NHCO(3,NNHCO)=K
NHCO(4,NNHCO)=M
NNHCO=NNHCO+1
NHCO(1,NNHCO)=I
NHCO(2,NNHCO)=J
NHCO(3,NNHCO)=K
NHCO(4,NNHCO)=L
GOTO 190
180 CONTINUE
190 CONTINUE
200 CONTINUE
210 CONTINUE
220 CONTINUE
IF(MODE.NE.1.AND.NNHCO.NE.0)THEN
IF(INDEX(KEYWRD,'MMOK').NE.0) THEN
WRITE(6,'(A)')' MOLECULAR MECHANICS CORRECTION APPLIED TO PE
1PTIDELINKAGE'
ELSEIF(INDEX(KEYWRD,'NOMM').NE.0)THEN
WRITE(6,'(A,I2,2A)')' THERE ARE ',NNHCO/2,' PEPTIDE LINKAGES
1',' IDENTIFIED IN THIS SYSTEM'
WRITE(6,'(A)')' IF YOU WANT MM CORRECTION TO THE CONH BARRIE
1R, ADD THE KEY-WORD "MMOK"'
NNHCO=0
ELSE
WRITE(6,'(A)')' THIS SYSTEM CONTAINS -HNCO- GROUPS.'
WRITE(6,'(A)')' YOU MUST SPECIFY "NOMM" OR "MMOK" REGARDING
1MOLECULAR MECHANICS CORRECTION'
STOP
ENDIF
ENDIF
IF(MODE.NE.1.AND.INDEX(KEYWRD,'NOINTER') .EQ. 0) THEN
WRITE(6,'(//10X,'' INTERATOMIC DISTANCES'')')
CALL VECPRT(RXYZ,NUMAT)
ENDIF
IF(RMIN.LT.0.8D0.AND.INDEX(KEYWRD,'GEO-OK') .EQ.0) THEN
WRITE(6,230)IMINR,JMINR,RMIN
230 FORMAT(//,' ATOMS',I3,' AND',I3,' ARE SEPARATED BY',F8.4,
1' ANGSTROMS.',/' TO CONTINUE CALCULATION SPECIFY "GEO-OK"')
STOP
ENDIF
IF(.NOT. DEBUG) RETURN
WRITE(6,240)NUMAT,NORBS,NDORBS,NATOMS
240 FORMAT(' NUMBER OF REAL ATOMS:',I4,/
1 ,' NUMBER OF ORBITALS: ',I4,/
2 ,' NUMBER OF D ORBITALS:',I4,/
3 ,' TOTAL NO. OF ATOMS: ',I4)
WRITE(6,250)(USPD(I),I=1,NORBS)
250 FORMAT(' ONE-ELECTRON DIAGONAL TERMS',/,10(/,10F8.3))
WRITE(6,260)(PSPD(I),I=1,NORBS)
260 FORMAT(' INITIAL P FOR ALL ATOMIC ORBITALS',/,10(/,10F8.3))
RETURN
270 WRITE(6,'(//10X,'' MAXIMUM NUMBER OF ATOMIC ORBITALS EXCEEDED'')')
WRITE(6,'( 10X,'' MAXIMUM ALLOWED ='',I4)')MAXORB
STOP
END
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