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SUBROUTINE ANAVIB(COORD,EIGS,DIPT,N3,VIBS,RIJ,HESS,TRAVEL,REDMAS)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
DIMENSION COORD(3,NUMATM),EIGS(N3),VIBS(N3,N3), DIPT(N3),
1RIJ(MAXHES), TRAVEL(N3), HESS(*), REDMAS(*)
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
2 NCLOSE,NOPEN,NDUMY,FRACT
COMMON /ELEMTS/ ELEMNT(107)
LOGICAL VIB1, VIB2, VIB3, VIB4
COMMON /FOKMAT/ F(MPACK*2)
CHARACTER*2 ELEMNT
DIMENSION VANRAD(107), IJF(10), FIJ(10)
SAVE VANRAD
DATA VANRAD/
1 0.32,0.93,
2 1.23, 0.90, 0.82, 0.77, 0.75, 0.73, 0.72, 0.71,
3 1.54, 1.36, 1.18, 1.11, 1.06, 1.02, 0.99, 0.98,
4 2.03, 1.74, 1.44, 1.32, 1.22, 1.18, 1.17, 1.17, 1.16,
5 1.15, 1.17, 1.25, 1.26, 1.22, 1.20, 1.16, 1.14, 1.12,
6 2.16, 1.91, 1.62, 1.45, 1.34, 1.30, 1.27, 1.25, 1.25,
7 1.28, 1.34, 1.48, 1.44, 1.41, 1.40, 1.36, 1.33, 1.31,
8 2.35, 1.98, 1.69,
9 1.65, 1.65, 1.64, 1.63, 1.62, 1.85, 1.61, 1.59, 1.59, 1.58,
1 1.57, 1.56, 1.56, 1.56,
2 1.44, 1.34, 1.30, 1.28, 1.26, 1.27, 1.30, 1.34,
3 1.49, 1.48, 1.47, 1.46, 1.46, 1.45,1.45,21*1.45/
N3=NUMAT*3
C
C COMPUTE INTERATOMIC DISTANCES.
C
L=0
DO 10 I=1,NUMAT
DO 10 J=1,I-1
L=L+1
10 RIJ(L)=SQRT((COORD(1,J)-COORD(1,I))**2+
1 (COORD(2,J)-COORD(2,I))**2+
2 (COORD(3,J)-COORD(3,I))**2)+1.D-10
C
C ANALYSE VIBRATIONS
C
WRITE(6,'(''1'',//10X,''DESCRIPTION OF VIBRATIONS'',/)')
ILINE=0
DO 120 K=1,N3
IF(ABS(EIGS(K)).LT.50) GOTO 120
VIB1=.TRUE.
VIB2=.TRUE.
VIB3=.TRUE.
VIB4=.TRUE.
J3=0
L=0
TOT=0.D0
LINEAR=0
J1=-2
DO 70 J=1,NUMAT
J1=J1+3
I1=-2
DO 70 I=1,J-1
I1=I1+3
VDW=(VANRAD(NAT(I))+VANRAD(NAT(J)))*1.5D0
L=L+1
F(L)=0.D0
IF( RIJ(L) .LT. VDW) THEN
C
C CALCULATE ENERGY TERM BETWEEN THE TWO ATOMS
C
EAB=0.D0
DO 20 JJ=J1,J1+2
DO 20 II=I1,I1+2
20 EAB=EAB+VIBS(JJ,K)*HESS((JJ*(JJ-1))/2+II)*VIBS(II,K)
EB=0.D0
DO 40 JJ=J1,J1+2
DO 30 II=J1,JJ
30 EB=EB+VIBS(JJ,K)*HESS((JJ*(JJ-1))/2+II)*VIBS(II,K)*
12.D0
40 EB=EB-VIBS(JJ,K)*HESS((JJ*(JJ+1))/2)*VIBS(JJ,K)
EA=0.D0
DO 60 JJ=I1,I1+2
DO 50 II=I1,JJ
50 EA=EA+VIBS(JJ,K)*HESS((JJ*(JJ-1))/2+II)*VIBS(II,K)*
12.D0
60 EA=EA-VIBS(JJ,K)*HESS((JJ*(JJ+1))/2)*VIBS(JJ,K)
LINEAR=LINEAR+1
F(L)=EA+EAB*2.D0+EB
TOT=TOT+F(L)
ENDIF
70 CONTINUE
C
C NOW TO SORT F INTO DECENDING ORDER
C
DO 90 I=1,10
SUM=-100.D0
DO 80 J=1,L
IF(ABS(F(J)).GT.SUM)THEN
JJ=J
SUM=ABS(F(J))
ENDIF
80 CONTINUE
IF(SUM.LT.0.D0)GOTO 100
FIJ(I)=SUM
F(JJ)=-1.D-5
IJF(I)=JJ
C# WRITE(6,*)FIJ(I),IJF(I)
90 CONTINUE
I=10
100 LINEAR=I
SUM=1.D0/(TOT+1.D-8)
DO 110 IJ=1,LINEAR
J=0.5D0*(0.99D0+SQRT(1.D0+8.D0*IJF(IJ)))
I=IJF(IJ)-(J*(J-1))/2
J=J+1
XJ=COORD(1,J)
YJ=COORD(2,J)
ZJ=COORD(3,J)
J1=3*J-2
J2=J1+1
J3=J2+1
I3=0
XI=COORD(1,I)
YI=COORD(2,I)
ZI=COORD(3,I)
I1=3*I-2
I2=I1+1
I3=I2+1
X= VIBS(J1,K)-VIBS(I1,K)
Y= VIBS(J2,K)-VIBS(I2,K)
Z= VIBS(J3,K)-VIBS(I3,K)
E=FIJ(IJ)*SUM*100.D0
C# IF(ABS(E).GT.110)GOTO 120
SHIFT=X*X+Y*Y+Z*Z+1.D-30
IF(ABS(E) .GT. 10.D0.OR.IJ.LT.5.AND.ABS(E).GT.0.1) THEN
SHIFT=SQRT(SHIFT)
RADIAL=((X*(XI-XJ)+Y*(YI-YJ)+Z*(ZI-ZJ))
1 /(SHIFT*RIJ(IJF(IJ))))**2*100.D0
IF (VIB1) THEN
WRITE(6,'(/,'' VIBRATION'',I4,'' ATOM PAIR
1 '','' ENERGY CONTRIBUTION RADIAL'')')K
ANS=100.D0*SQRT(FIJ(IJ)*1.D5*6.023D23)/(2.998D10*3.141
159D0*2.D0)/EIGS(K)
ANS=MIN(999.9D0,MAX(-99.9D0,ANS))
WRITE(6,'('' FREQ. '',F9.2,6X,1A2,I2,
1'' -- '',A2,I2, '' '',F6.1,''% ('',F5.1,''%)'',F18.1
2,''%'')')
3EIGS(K),ELEMNT(NAT(I)),I,ELEMNT(NAT(J)),J,E,ANS,RADIAL
C# WRITE(6,*)ANS
VIB1=.FALSE.
ELSEIF (VIB2) THEN
VIB2=.FALSE.
WRITE(6,'('' T-DIPOLE'',F9.4,6X,1A2,I2,
1'' -- '',A2,I2, '' '',F6.1,''%'',F27.1,''%'')')
2DIPT(K),ELEMNT(NAT(I)),I,ELEMNT(NAT(J)),J,E,RADIAL
ELSEIF (VIB3) THEN
VIB3=.FALSE.
WRITE(6,'('' TRAVEL '',F9.4,6X,1A2,I2,
1'' -- '',A2,I2, '' '',F6.1,''%'',F27.1,''%'')')
2TRAVEL(K),ELEMNT(NAT(I)),I,ELEMNT(NAT(J)),J,E,RADIAL
ELSEIF (VIB4) THEN
VIB4=.FALSE.
WRITE(6,'('' RED. MASS'',F8.4,6X,1A2,I2,
1'' -- '',A2,I2, '' '',F6.1,''%'',F27.1,''%'')')
2REDMAS(K),ELEMNT(NAT(I)),I,ELEMNT(NAT(J)),J,E,RADIAL
ELSE
ILINE=ILINE+1
WRITE(6,'('' '',1A2,I2,
1'' -- '',A2,I2, '' '',F6.1,''%'',F27.1,''%'')')
2ELEMNT(NAT(I)),I,ELEMNT(NAT(J)),J,E,RADIAL
ENDIF
ENDIF
110 CONTINUE
ILINE=ILINE+6
IF(VIB1)WRITE(6,'(/,'' VIBRATION'',I4)')K
IF(VIB1)WRITE(6,'( '' FREQ. '',F8.2)')EIGS(K)
IF(VIB2)WRITE(6,'( '' T-DIPOLE '',F8.4)')DIPT(K)
IF(VIB3)WRITE(6,'( '' TRAVEL '',F8.4)')TRAVEL(K)
IF(VIB4)WRITE(6,'( '' RED. MASS'',F8.4)')REDMAS(K)
IF(ILINE.GT.52)THEN
ILINE=0
WRITE(6,'(''1'')')
ENDIF
120 CONTINUE
RETURN
END
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