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SUBROUTINE FORCE
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
COMMON /GEOVAR/ NVAR,LOC(2,MAXPAR),IDUMY,DUMY(MAXPAR)
COMMON /GEOSYM/ NDEP,LOCPAR(MAXPAR),IDEPFN(MAXPAR),
1 LOCDEP(MAXPAR)
COMMON /GEOKST/ NATOMS,LABELS(NUMATM),
1NA(NUMATM),NB(NUMATM),NC(NUMATM)
COMMON /FMATRX/ FMATRX(MAXPAR**2+MAXPAR*3+1),IDUMY2(4)
COMMON /KEYWRD/ KEYWRD
COMMON /GRADNT/ GRAD(MAXPAR),GNORM
PARAMETER (IPADD=2*MORB2+2*MAXORB-MAXPAR-MAXPAR*MAXPAR)
COMMON /VECTOR/ CNORML(MAXPAR*MAXPAR),FREQ(MAXPAR),DUMMY(IPADD)
COMMON /ELEMTS/ ELEMNT(107)
COMMON /LAST / LAST
COMMON /MESAGE/ IFLEPO,ISCF
COMMON /SYMOPS/ R(14,120), NSYM, IPO(NUMATM,120), NENT
COMMON /SIMBOL/ SIMBOL(MAXPAR)
COMMON /GEOM / GEO(3,NUMATM), XCOORD(3,NUMATM)
COMMON /COORD / COORD(3,NUMATM)
***********************************************************************
*
* FORCE CALCULATES THE FORCE CONSTANTS FOR THE MOLECULE, AND THE
* VIBRATIONAL FREQUENCIES. ISOTOPIC SUBSTITUTION IS ALLOWED.
*
***********************************************************************
COMMON /EULER / TVEC(3,3), ID
COMMON /SCFTYP/ EMIN, LIMSCF
COMMON /SCRACH/ STORE(MAXPAR**2)
DIMENSION XPARAM(MAXPAR), GR(3,NUMATM),
1DELDIP(3,MAXPAR), TRDIP(3,MAXPAR),LOCOLD(2,MAXPAR)
2,REDMAS(MAXPAR), SHIFT(6), DIPT(MAXPAR), TRAVEL(MAXPAR)
3, ROT(3,3), GEOREF(3,NUMATM), NAR(NUMATM), NBR(NUMATM),NCR(NUMATM)
CHARACTER KEYWRD*241, KEYS(241)*1, ELEMNT*2, SIMBOL*10
LOGICAL RESTRT, LINEAR, DEBUG, BARTEL, PRNT, LARGE, LIMSCF
EQUIVALENCE (GRAD(1), GR(1,1)), (KEYWRD,KEYS(1))
C
C TEST GEOMETRY TO SEE IF IT IS OPTIMIZED
TIME2=-1.D9
CALL GMETRY(GEO,COORD)
NVAOLD=NVAR
DO 10 I=1,NVAR
LOCOLD(1,I)=LOC(1,I)
10 LOCOLD(2,I)=LOC(2,I)
NVAR=0
NDEOLD=NDEP
NDEP=0
NUMAT=0
IF(LABELS(1) .NE. 99) NUMAT=1
DO 30 I=2,NATOMS
IF(LABELS(I).EQ.99) GOTO 30
IF(I.EQ.2)ILIM=1
IF(I.EQ.3)ILIM=2
IF(I.GT.3)ILIM=3
C
C IS IT A POLYMER?
C
IF(LABELS(I).EQ.107) THEN
ILIM=1
ELSE
NUMAT=NUMAT+1
ENDIF
C$DOIT ASIS
DO 20 J=1,ILIM
NVAR=NVAR+1
LOC(1,NVAR)=I
LOC(2,NVAR)=J
20 XPARAM(NVAR)=GEO(J,I)
30 CONTINUE
C
C IF A RESTART, THEN TSCF AND TDER WILL BE FAULTY, THEREFORE SET TO -1
C
TSCF=-1.D0
TDER=-1.D0
PRNT=(INDEX(KEYWRD,'RC=') .EQ. 0)
DEBUG=(INDEX(KEYWRD,'DFORCE') .NE. 0)
LARGE=(INDEX(KEYWRD,'LARGE') .NE. 0)
BARTEL=(INDEX(KEYWRD,'NLLSQ') .NE. 0)
RESTRT=(INDEX(KEYWRD,'RESTART') .NE. 0)
TIME1=SECOND()
IF (RESTRT) THEN
C
C CHECK TO SEE IF CALCULATION IS IN NLLSQ OR FORCE.
C
IF(BARTEL)GOTO 50
C
C CALCULATION IS IN FORCE
C
GOTO 90
ENDIF
CALL COMPFG( XPARAM, .TRUE., ESCF, .TRUE., GRAD, .FALSE.)
IF(PRNT)WRITE(6,'(//10X,''HEAT OF FORMATION ='',F12.6,
1'' KCALS/MOLE'')')ESCF
TIME2=SECOND()
TSCF=TIME2-TIME1
CALL COMPFG( XPARAM, .TRUE., ESCF1, .FALSE., GRAD, .TRUE.)
TIME3=SECOND()
TDER=TIME3-TIME2
IF(PRNT)WRITE(6,'(//10X,''INTERNAL COORDINATE DERIVATIVES'',//3X,
1''NUMBER ATOM'',2X,''BOND'',9X,'' ANGLE'',10X,''DIHEDRAL'',/)')
L=0
IU=0
DO 40 I=1,NATOMS
IF(LABELS(I).EQ.99) GOTO 40
L=L+1
IL=IU+1
IF(I .EQ. 1) IU=IL-1
IF(I .EQ. 2) IU=IL
IF(I .EQ. 3) IU=IL+1
IF(I .GT. 3) IU=IL+2
IF(LABELS(I).EQ.107)IU=IL
IF(PRNT)WRITE(6,'(I6,4X,A2,F13.6,2F13.6)')
1L,ELEMNT(LABELS(I)),(GRAD(J),J=IL,IU)
40 CONTINUE
C TEST SUM OF GRADIENTS
GNORM=SQRT(DOT(GRAD,GRAD,NVAR))
IF(PRNT)WRITE(6,'(//10X,''GRADIENT NORM ='',F10.5)') GNORM
IF(GNORM.LT.10.D0) GOTO 70
IF(INDEX(KEYWRD,' LET ') .NE. 0) THEN
WRITE(6,'(///1X,''** GRADIENT IS VERY LARGE, BUT SINCE "LET"'',
1'' IS USED, CALCULATION WILL CONTINUE'')')
GOTO 90
ENDIF
WRITE(6,'(///1X,''** GRADIENT IS TOO LARGE TO ALLOW '',
1 ''FORCE MATRIX TO BE CALCULATED, (LIMIT=10) **'',//)')
50 CONTINUE
DO 60 I=1,NVAR
60 SIMBOL(I)='---'
WRITE(6,'(//10X,'' GEOMETRY WILL BE OPTIMIZED FIRST'')')
IF(BARTEL) THEN
WRITE(6,'(15X,''USING NLLSQ'')')
CALL NLLSQ(XPARAM,NVAR)
ELSE
WRITE(6,'(15X,''USING FLEPO'')')
CALL FLEPO(XPARAM,NVAR,ESCF)
C
C DID FLEPO USE ALL THE TIME ALLOWED?
C
IF(IFLEPO.EQ.-1) RETURN
ENDIF
LIMSCF=.FALSE.
CALL COMPFG( XPARAM, .TRUE., ESCF, .TRUE., GRAD, .TRUE.)
CALL WRITMO(TIME1,ESCF)
WRITE(6,'(//10X,''GRADIENT NORM ='',F10.7)') GNORM
CALL GMETRY(GEO,COORD)
70 CONTINUE
DO 80 J=1,NATOMS
NAR(J)=NA(J)
NBR(J)=NB(J)
NCR(J)=NC(J)
DO 80 I=1,3
80 GEOREF(I,J)=GEO(I,J)
C
C NOW TO CALCULATE THE FORCE MATRIX
C
C CHECK OUT SYMMETRY
90 CONTINUE
C
C NEED TO ENSURE THAT XYZINT WILL WORK CORRECTLY BEFORE CALL
C TO DRC.
C
L=0
DO 100 I=1,NATOMS
IF(LABELS(I).NE.99)THEN
L=L+1
LABELS(L)=LABELS(I)
ENDIF
100 CONTINUE
NATOMS=NUMAT
CALL XYZINT(COORD,NUMAT,NA,NB,NC,1.D0,GEO)
CALL GMETRY(GEO,COORD)
IF(INDEX(KEYWRD,'THERMO').NE.0 .AND.GNORM.GT.1.D0) THEN
WRITE(6,'(//30X,''**** WARNING ****'',//
110X,'' GRADIENT IS VERY LARGE FOR A THERMO CALCULATION'',/
210X,'' RESULTS ARE LIKELY TO BE INACCURATE IF THERE ARE'')')
WRITE(6,'(10X,'' ANY LOW-LYING VIBRATIONS (LESS THAN ABOUT ''
1,''400CM-1)'')')
WRITE(6,'(10X,'' GRADIENT NORM SHOULD BE LESS THAN ABOUT '',
1''0.2 FOR THERMO'',/10X,'' TO GIVE ACCURATE RESULTS'')')
ENDIF
IF(TSCF.GT.0.D0) THEN
WRITE(6,'(//10X,''TIME FOR SCF CALCULATION ='',F8.2)')TSCF
WRITE(6,'(//10X,''TIME FOR DERIVATIVES ='',F8.2)')TDER
ENDIF
IF(NDEP.GT.0) THEN
WRITE(6,'(//10X,''SYMMETRY WAS SPECIFIED, BUT '',
1''CANNOT BE USED HERE'')')
NDEP=0
ENDIF
IF(PRNT)CALL AXIS(COORD,NUMAT,A,B,C,WTMOL,2,ROT)
NVIB=3*NUMAT-6
IF(ABS(C).LT.1.D-20)NVIB=NVIB+1
IF(ID.NE.0)NVIB=3*NUMAT-3
IF(PRNT) THEN
WRITE(6,'(/9X,''ORIENTATION OF MOLECULE IN FORCE CALCULATION'')
1')
WRITE(6,'(/,4X,''NO.'',7X,''ATOM'',9X,''X'',
19X,''Y'',9X,''Z'',/)')
ENDIF
L=0
DO 110 I=1,NATOMS
IF(LABELS(I) .EQ. 99) GOTO 110
L=L+1
IF(PRNT)WRITE(6,'(I6,7X,I3,4X,3F10.4)')
1 L,LABELS(I),(COORD(J,L),J=1,3)
110 CONTINUE
CALL FMAT(FMATRX, NVIB, TSCF, TDER, DELDIP,ESCF)
NA(1)=0
DO 120 J=1,NATOMS
NA(J)=NAR(J)
NB(J)=NBR(J)
NC(J)=NCR(J)
DO 120 I=1,3
120 GEO(I,J)=GEOREF(I,J)
IF(NVIB.LT.0)THEN
NDEP=NDEOLD
NVAR=0
RETURN
ENDIF
C
C THE FORCE MATRIX IS PRINTED AS AN ATOM-ATOM MATRIX RATHER THAN
C AS A 3N*3N MATRIX, AS THE 3N MATRIX IS VERY CONFUSING!
C
IJ=0
IU=0
DO 150 I=1,NUMAT
IL=IU+1
IU=IL+2
IM1=I-1
JU=0
DO 140 J=1,IM1
JL=JU+1
JU=JL+2
SUM=0.D0
C$DOIT ASIS
DO 130 II=IL,IU
C$DOIT ASIS
DO 130 JJ=JL,JU
130 SUM=SUM+FMATRX((II*(II-1))/2+JJ)**2
IJ=IJ+1
140 STORE(IJ)=SQRT(SUM)
IJ=IJ+1
150 STORE(IJ)=SQRT(
1FMATRX(((IL+0)*(IL+1))/2)**2+
2FMATRX(((IL+1)*(IL+2))/2)**2+
3FMATRX(((IL+2)*(IL+3))/2)**2+2.D0*(
4FMATRX(((IL+1)*(IL+2))/2-1)**2+
5FMATRX(((IL+2)*(IL+3))/2-2)**2+
6FMATRX(((IL+2)*(IL+3))/2-1)**2))
IF(DEBUG) THEN
WRITE(6,'(//10X,'' FULL FORCE MATRIX, INVOKED BY "DFORCE"'')')
I=-NVAR
CALL VECPRT(FMATRX,I)
ENDIF
IF(PRNT)THEN
WRITE(6,'(//10X,'' FORCE MATRIX IN MILLIDYNES/ANGSTROM'')')
CALL VECPRT(STORE,NUMAT)
ENDIF
L=(NVAR*(NVAR+1))/2
DO 160 I=1,L
160 STORE(I)=FMATRX(I)
IF(PRNT) CALL AXIS(COORD,NUMAT,A,B,C,SUM,0,ROT)
IF(PRNT)WRITE(6,'(//10X,''HEAT OF FORMATION ='',F12.6,
1'' KCALS/MOLE'')')ESCF
IF(LARGE)THEN
CALL FRAME(STORE,NUMAT,0, SHIFT)
CALL RSP(STORE,NVAR,NVAR,FREQ,CNORML)
DO 170 I=NVIB+1,NVAR
J=(FREQ(I)+50.D0)*0.01D0
170 FREQ(I)=FREQ(I)-J*100
IF(PRNT)THEN
WRITE(6,'(//10X,''TRIVIAL VIBRATIONS, SHOULD BE ZERO'')')
WRITE(6,'(/, F9.4,''=TX'',F9.4,''=TY'',F9.4,''=TZ'',
1 F9.4,''=RX'',F9.4,''=RY'',F9.4,''=RZ'')')
2(FREQ(I),I=NVIB+1,NVAR)
WRITE(6,'(//10X,''FORCE CONSTANTS IN MILLIDYNES/ANGSTROM''
1,'' (= 10**5 DYNES/CM)'',/)')
WRITE(6,'(8F10.5)')(FREQ(I),I=1,NVIB)
C CONVERT TO WEIGHTED FMAT
WRITE(6,'(//10X,'' ASSOCIATED EIGENVECTORS'')')
I=-NVAR
CALL MATOUT(CNORML,FREQ,NVIB,I,NVAR)
ENDIF
ENDIF
CALL FREQCY(FMATRX,FREQ,CNORML,REDMAS,TRAVEL,.TRUE.,DELDIP)
C
C CALCULATE ZERO POINT ENERGY
C
C
C THESE CONSTANTS TAKEN FROM HANDBOOK OF CHEMISTRY AND PHYSICS 62ND ED.
C N AVOGADRO'S NUMBER = 6.022045*10**23
C H PLANCK'S CONSTANT = 6.626176*10**(-34)JHZ
C C SPEED OF LIGHT = 2.99792458*10**10 CM/SEC
C CONST=0.5*N*H*C/(1000*4.184)
CONST=1.4295718D-3
SUM=0.D0
DO 180 I=1,NVAR
180 SUM=SUM+FREQ(I)
SUM=SUM*CONST
IF(PRNT)
1WRITE(6,'(//10X,'' ZERO POINT ENERGY''
2, F12.3,'' KILOCALORIES PER MOLE'')')SUM
SUMM=0.D0
DO 230 I=1,NVAR
SUM1=1.D-20
C$DOIT VBEST
DO 190 J=1,NVAR
190 SUM1=SUM1+CNORML(J+(I-1)*NVAR)**2
SUM1=1.D0/SQRT(SUM1)
C$DOIT ASIS
DO 200 K=1,3
200 GRAD(K)=0.D0
C$DOIT ASIS
DO 220 K=1,3
SUM=0.D0
C$DOIT VBEST
DO 210 J=1,NVAR
210 SUM=SUM+CNORML(J+(I-1)*NVAR)*DELDIP(K,J)
SUMM=SUMM+ABS(SUM)
220 TRDIP(K,I)=SUM*SUM1
DIPT(I)=SQRT(TRDIP(1,I)**2+TRDIP(2,I)**2+TRDIP(3,I)**2)
230 CONTINUE
IF(PRNT)THEN
WRITE(6,'(//3X,'' THE LAST'',I2,'' VIBRATIONS ARE THE'',
1'' TRANSLATION AND ROTATION MODES'')')NVAR-NVIB
WRITE(6,'(3X,'' THE FIRST THREE OF THESE BEING TRANSLATIONS'',
1'' IN X, Y, AND Z, RESPECTIVELY'')')
ENDIF
IF(PRNT.AND.LARGE)THEN
WRITE(6,'(//10X,'' FREQUENCIES, REDUCED MASSES AND '',
1''VIBRATIONAL DIPOLES''/)')
NTO6=NVAR/6
NREM6=NVAR-NTO6*6
IINC1=-5
IF (NTO6.LT.1) GO TO 250
DO 240 I=1,NTO6
WRITE (6,'(/)')
IINC1=IINC1+6
IINC2=IINC1+5
WRITE (6,'(3X,''I'',10I10)') (J,J=IINC1,IINC2)
WRITE (6,'('' FREQ(I)'',6F10.4,/)') (FREQ(J),J=IINC1,IINC2)
WRITE (6,'('' MASS(I)'',6F10.5,/)') (REDMAS(J),J=IINC1,IINC2
1)
WRITE (6,'('' DIPX(I)'',6F10.5)') (TRDIP(1,J),J=IINC1,IINC2)
WRITE (6,'('' DIPY(I)'',6F10.5)') (TRDIP(2,J),J=IINC1,IINC2)
WRITE (6,'('' DIPZ(I)'',6F10.5,/)') (TRDIP(3,J),J=IINC1,IINC
12)
WRITE (6,'('' DIPT(I)'',6F10.5)')
1 (DIPT(J),J=IINC1,IINC2)
240 CONTINUE
250 CONTINUE
IF (NREM6.LT.1) GO TO 260
WRITE (6,'(/)')
IINC1=IINC1+6
IINC2=IINC1+(NREM6-1)
WRITE (6,'(3X,''I'',10I10)') (J,J=IINC1,IINC2)
WRITE (6,'('' FREQ(I)'',6F10.4)') (FREQ(J),J=IINC1,IINC2)
WRITE (6,'(/,'' MASS(I)'',6F10.5)') (REDMAS(J),J=IINC1,IINC2)
WRITE (6,'(/,'' DIPX(I)'',6F10.5)') (TRDIP(1,J),J=IINC1,IINC2)
WRITE (6,'('' DIPY(I)'',6F10.5)') (TRDIP(2,J),J=IINC1,IINC2)
WRITE (6,'('' DIPZ(I)'',6F10.5)') (TRDIP(3,J),J=IINC1,IINC2)
WRITE (6,'(/,'' DIPT(I)'',6F10.5)')
1 (DIPT(J),J=IINC1,IINC2)
260 CONTINUE
ENDIF
IF(PRNT)THEN
WRITE(6,'(//10X,'' NORMAL COORDINATE ANALYSIS'')')
I=-NVAR
CALL MATOUT(CNORML,FREQ,NVAR,I,NVAR)
ENDIF
C
C CARRY OUT IRC IF REQUESTED.
C
IF(INDEX(KEYWRD,'IRC')+INDEX(KEYWRD,'DRC').eq.677)THEN
DO 270 I=1,NVAR
LOC(1,I)=0
270 LOC(2,I)=0
NVAR=NVAOLD
DO 280 I=1,NVAR
LOC(1,I)=LOCOLD(1,I)
280 LOC(2,I)=LOCOLD(2,I)
CALL XYZINT(COORD,NUMAT,NA,NB,NC,1.D0,GEO)
LAST=1
CALL DRC(CNORML,FREQ)
NA(1)=0
NDEP=NDEOLD
NVAR=0
DO 290 I=1,3
DO 290 J=1,NATOMS
290 GEO(I,J)=GEOREF(I,J)
RETURN
ENDIF
CALL FREQCY(FMATRX,FREQ,CNORML,DELDIP,DELDIP,.FALSE.,DELDIP)
WRITE(6,'(//10X,'' MASS-WEIGHTED COORDINATE ANALYSIS'')')
I=-NVAR
CALL MATOUT(CNORML,FREQ,NVAR,I,NVAR)
CALL ANAVIB(COORD,FREQ,DIPT,NVAR,CNORML,STORE,
1FMATRX,TRAVEL,REDMAS)
IF(INDEX(KEYWRD,'THERMO').NE.0) THEN
CALL GMETRY(GEO,COORD)
I=INDEX(KEYWRD,' ROT')
IF(I.NE.0) THEN
SYM=READA(KEYWRD,I)
ELSE
SYM=1
ENDIF
LINEAR=(ABS(A*B*C) .LT. 1.D-10)
I=INDEX(KEYWRD,' TRANS')
C
C "I" IS GOING TO MARK THE BEGINNING OF THE GENUINE VIBRATIONS.
C
IF(I.NE.0)THEN
I=INDEX(KEYWRD,' TRANS=')
IF(I.NE.0)THEN
I=1+READA(KEYWRD,I)
J=NVIB-I+1
WRITE(6,'(//1X,''THE LOWEST'',I3,'' VIBRATIONS ARE NOT'',
1/,'' TO BE USED IN THE THERMO CALCULATION'')')I-1
ELSE
WRITE(6,'(//10X,''SYSTEM IS A TRANSITION STATE'')')
I=2
J=NVIB-1
ENDIF
ELSE
WRITE(6,'(//10X,''SYSTEM IS A GROUND STATE'')')
I=1
J=NVIB
ENDIF
CALL THERMO(A,B,C,LINEAR,SYM,WTMOL,FREQ(I),J,ESCF)
ENDIF
NA(1)=0
NVAR=0
NDEP=NDEOLD
DO 300 I=1,3
DO 300 J=1,NATOMS
300 GEO(I,J)=GEOREF(I,J)
RETURN
END
|
