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GRDVEC.SRC
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PROGRAM GRDVEC
C
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
C
CHARACTER*80 LINE,TITLE
CHARACTER*40 WVEC,WFN,WGVP
CHARACTER*7 WORD
CHARACTER*4 FVEC /'.vec'/, FWFN /'.wfn'/, FGVP /'.gvp'/
C
DIMENSION A(3,3),C(3,60),CR(2),CT(3),CX(3),IAR(60),IR(60)
DIMENSION NUP(60),NDN(60),ORG(3,60),SV(3),XS(3,60),XY(2)
DIMENSION H(3,3),EUL(3),F(3)
C
DATA IWFN /10/, IVEC /15/, IOUT /13/
C
COMMON CO(30000),IC(30000),MODE,NCENT,NMO,NPRIMS
COMMON /OFFSET/ ITYPE,ICENT,KATOM,IEORB,IE,IMO,ICHARG,IXC,IYC,IZC,
+ IXX, IYY, IZZ,IXS,IYS,IZS,IRR,IR2,IP,IPSI,IGX,IGY,IGZ,ID2,IGXX,
+ IGXY,IGXZ,IGYY,IGYZ,IGZZ
COMMON /TRANS/ A,CR,CX,CT,SCAL,IPROJ
COMMON /UNITS/ ISRF,IVEC,IOUT,IWFN,IDBG
C
CALL MAKNAME (1,WVEC,ILEN,FVEC)
IF (ILEN .EQ. 0) STOP 'usage: grdvec vecfile wfnfile'
CALL MAKNAME (1,WGVP,ILEN,FGVP)
IF (ILEN .EQ. 0) STOP 'usage: grdvec vecfile wfnfile'
CALL MAKNAME (2,WFN,ILEN,FWFN)
IF (ILEN .EQ. 0) STOP 'usage: grdvec vecfile wfnfile'
C
OPEN (IVEC,FILE=WVEC)
OPEN (IOUT,FILE=WGVP)
OPEN (IWFN,FILE=WFN)
C
CALL RDWFN
C
C TITLE
C
READ (IVEC,1000) TITLE
C
C PLOT:
C
READ (IVEC,1010) LINE
LPST = 8
DO 90 I = 1,2
IF (NUMBER(LINE,LPST,NUM,XY(I)) .GT. 0) GOTO 1990
90 CONTINUE
C
C DETERMINE CENTER OF LOCAL FRAME (I.E. USER DEFINED CENTER OF MOLECULE)
C
CR(1) = XY(1)/2.0D0
CR(2) = XY(1)/2.0D0
SCAL = 10.0D0/XY(1)
C
CALL PLOTS (53,0,13)
C
C CENTER OF PLOT
C
READ (IVEC,1010) LINE
LPST = 8
DO 100 I = 1,3
IF (NUMBER(LINE,LPST,NUM,CX(I)) .GT. 0) GOTO 2000
100 CONTINUE
C
C WALKING PARAMETERS
C
READ (IVEC,*) WORD,R1,R2,R3,ENDPT,IPROJ,IINC
C
C DEFINE PLANE
C
READ (IVEC,1010) LINE
LPST = 8
IF (NUMBER(LINE,LPST,IEG,DNUM) .GT. 0) GOTO 2070
IF (IEG .EQ. 0) THEN
J = 1
110 IF (NUMBER(LINE,LPST,IR(J),DNUM) .GT. 0) GOTO 120
J = J + 1
GOTO 110
C
C DECIDE IF DUMMY ATOMS WERE USED AND READ IN THEIR COORDINATES
C TO XS(3,N)
C
120 DO 130 I = 1,J
IF (IR(I) .LT. 0) THEN
LPST = 8
READ (IVEC,1010) LINE
DO 140 K = 1,3
IF (NUMBER(LINE,LPST,NUM,XS(K,ABS(IR(I)))) .GT. 0)
+ GOTO 2010
140 CONTINUE
END IF
130 CONTINUE
C
C GENERATE ROTATION MATRIX
C
DO 170 I = 1,NCENT
C(1,I) = CO(IXC+I)
C(2,I) = CO(IYC+I)
C(3,I) = CO(IZC+I)
170 CONTINUE
C
CALL GROCKLE(NCENT,C,IR,XS,A)
C
ELSE IF (IEG .EQ. 1) THEN
DO 125 I = 1,3
IF (NUMBER(LINE,LPST,NUM,EUL(I)) .GT. 0) GOTO 2080
125 CONTINUE
C
CALL EULER (EUL,A)
C
END IF
C
C NUMBER OF ORIGINS
C
READ (IVEC,1010) LINE
LPST = 8
IF (NUMBER(LINE,LPST,NORG,DNUM) .GT. 0) GOTO 2020
C
C GET ORIGINS
C
DO 150 I = 1,NORG
READ (IVEC,*) (ORG(J,I),J=1,3),IAR(I),NUP(I),NDN(I)
150 CONTINUE
C
C TRANSFORM CENTER OF PLOT TO CENTER OF PLOTTING FRAME
C
CT(1) = A(1,1)*CX(1) + A(2,1)*CX(2) + A(3,1)*CX(3)
CT(2) = A(1,2)*CX(1) + A(2,2)*CX(2) + A(3,2)*CX(3)
CT(3) = A(1,3)*CX(1) + A(2,3)*CX(2) + A(3,3)*CX(3)
C
C PLOT ATOM POSITIONS
C
DO 180 I = 1,NCENT
XX = A(1,1)*CO(IXC+I)+A(2,1)*CO(IYC+I)+A(3,1)*CO(IZC+I)-CT(1)
YY = A(1,2)*CO(IXC+I)+A(2,2)*CO(IYC+I)+A(3,2)*CO(IZC+I)-CT(2)
ZZ = A(1,3)*CO(IXC+I)+A(2,3)*CO(IYC+I)+A(3,3)*CO(IZC+I)-CT(3)
CALL NUCLEI(XX,YY,ZZ)
180 CONTINUE
C
C LOOP OVER EACH ORIGIN
C
DO 190 I = 1,NORG
C
C FIND ORIGIN'S COORDINATES IN PLOT'S FRAME OF REFERENCE
C
X = A(1,1)*ORG(1,I)+A(2,1)*ORG(2,I)+A(3,1)*ORG(3,I)-CT(1)
Y = A(1,2)*ORG(1,I)+A(2,2)*ORG(2,I)+A(3,2)*ORG(3,I)-CT(2)
Z = A(1,3)*ORG(1,I)+A(2,3)*ORG(2,I)+A(3,3)*ORG(3,I)-CT(3)
C
C THIS ORIGIN IS A (2,-2) ATTRACTOR IN THE PLANE
C
IF (IAR(I) .EQ. 0) THEN
C
PATHA = 360.0D0/DFLOAT(NDN(I))
DO 200 J = 1,NDN(I)
C
C FIND STARTING POINT FOR EACH GRADIENT PATH
C
ANG = DFLOAT((J-1))*PATHA
X0 = X + R1*DCOSD(ANG)
Y0 = Y + R1*DSIND(ANG)
Z0 = 0.0D0
CALL TRUDGE(X0,Y0,Z0,0,IINC,ENDPT)
200 CONTINUE
C
C THIS ORIGIN IS A (2,0) REPELLOR IN THIS PLANE
C
ELSE IF (IAR(I) .EQ. 1) THEN
C
C CALL TO GET HESSIAN AND GRADIENT AT ORIGIN
C
X0 = ORG(1,I)
Y0 = ORG(2,I)
Z0 = ORG(3,I)
CALL HESS(X0,Y0,Z0,F,H)
C
C CALL TO GET DESIRED SHIFT VECTOR FROM HESSIAN
C TAKING INTO ACCOUNT WHETHER OR NOT PROJECTIONS
C OUT OF THE PLANE ARE TO BE ALLOWED
C
IF (NUP(I) .GT. 0) THEN
CALL SHFTVC(A,F,H,1,SV)
X0 = X+A(1,1)*SV(1)*R2+A(2,1)*SV(2)*R2+A(3,1)*SV(3)*R2
Y0 = Y+A(1,2)*SV(1)*R2+A(2,2)*SV(2)*R2+A(3,2)*SV(3)*R2
IF (IPROJ .EQ. 0) THEN
Z0 = 0.0D0
ELSE
Z0 = Z+A(1,3)*SV(1)*R2+A(2,3)*SV(2)*R2+A(3,3)*SV(3)*R2
END IF
CALL TRUDGE(X0,Y0,Z0,1,IINC,ENDPT)
X0 = X-A(1,1)*SV(1)*R2-A(2,1)*SV(2)*R2-A(3,1)*SV(3)*R2
Y0 = Y-A(1,2)*SV(1)*R2-A(2,2)*SV(2)*R2-A(3,2)*SV(3)*R2
IF (IPROJ .EQ. 0) THEN
Z0 = 0.0D0
ELSE
Z0 = Z-A(1,3)*SV(1)*R2-A(2,3)*SV(2)*R2-A(3,3)*SV(3)*R2
END IF
CALL TRUDGE(X0,Y0,Z0,1,IINC,ENDPT)
END IF
IF (NDN(I) .GT. 0) THEN
CALL SHFTVC(A,F,H,0,SV)
X0 = X+A(1,1)*SV(1)*R3+A(2,1)*SV(2)*R3+A(3,1)*SV(3)*R3
Y0 = Y+A(1,2)*SV(1)*R3+A(2,2)*SV(2)*R3+A(3,2)*SV(3)*R3
IF (IPROJ .EQ. 0) THEN
Z0 = 0.0D0
ELSE
Z0 = Z+A(1,3)*SV(1)*R3+A(2,3)*SV(2)*R3+A(3,3)*SV(3)*R3
END IF
CALL TRUDGE(X0,Y0,Z0,0,IINC,ENDPT)
X0 = X-A(1,1)*SV(1)*R3-A(2,1)*SV(2)*R3-A(3,1)*SV(3)*R3
Y0 = Y-A(1,2)*SV(1)*R3-A(2,2)*SV(2)*R3-A(3,2)*SV(3)*R3
IF (IPROJ .EQ. 0) THEN
Z0 = 0.0D0
ELSE
Z0 = Z-A(1,3)*SV(1)*R3-A(2,3)*SV(2)*R3-A(3,3)*SV(3)*R3
END IF
CALL TRUDGE(X0,Y0,Z0,0,IINC,ENDPT)
END IF
END IF
C
190 CONTINUE
C
CALL PLOT (0.,0.,999)
GOTO 4999
C
C FORMATS
C
1000 FORMAT(7X,A70)
1010 FORMAT(A80)
1990 WRITE (IOUT,1995)
1995 FORMAT(' ERROR IN PLOT CARD ')
GOTO 4999
2000 WRITE (IOUT,2005)
2005 FORMAT(' ERROR IN CENTER DEFINITION CARD ')
GOTO 4999
2010 WRITE (IOUT,2015)
2015 FORMAT(' ERROR IN DUMMY ATOM COORDINATES ')
GOTO 4999
2020 WRITE (IOUT,2025)
2025 FORMAT(' ERROR IN CARD GIVING NUMBER OF ORIGINS ')
GOTO 4999
2040 WRITE (IOUT,2045)
2045 FORMAT(' ERROR IN ORIGIN TYPE DECLARATION ')
GOTO 4999
2050 WRITE (IOUT,2055)
2055 FORMAT(' ERROR IN NUMBER OF ASCENDING GRADIENT VECTORS ')
GOTO 4999
2060 WRITE (IOUT,2065)
2065 FORMAT(' ERROR IN NUMBER OF DESENDING GRADIENT VECTORS ')
GOTO 4999
2070 WRITE (IOUT,2075)
2075 FORMAT(' ERROR IN ORIENTATION METHOD ')
GOTO 4999
2080 WRITE (IOUT,2085)
2085 FORMAT( 'ERROR IN EULER ANGLES CARD ')
GOTO 4999
3000 WRITE (6,3005)
3005 FORMAT(' ERROR IN ORIGIN COORDINATES ')
GOTO 4999
3010 WRITE (6,3015)
3015 FORMAT(' ERROR IN ATTRACTOR TYPE ')
GOTO 4999
3020 WRITE (6,3025)
3025 FORMAT(' ERROR IN NUMBER OF ASCENDING PATHS ')
GOTO 4999
3030 WRITE (6,3035)
3035 FORMAT(' ERROR IN NUMBER OF ASCENDING PATHS ')
GOTO 4999
3040 WRITE (6,3045)
3045 FORMAT(' ERROR IN PARAMETER CARD ')
4999 END
SUBROUTINE EULER (E,A)
C
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
C
C CALCULATE THE ROTATION MATRICES USING
C EULER ANGLES
C
DIMENSION E(3), A(9)
C
DATA RADIAN /0.01745329252D0/
C
E1 = E(1)*RADIAN
E2 = E(2)*RADIAN
E3 = E(3)*RADIAN
C
SA = DSIN(E1)
SB = DSIN(E2)
SC = DSIN(E3)
CA = DCOS(E1)
CB = DCOS(E2)
CC = DCOS(E3)
C
C A(1) = CC*CB*CA - SC*SA
C A(2) = -SC*CB*CA - CC*SA
C A(3) = SB*CA
C A(4) = CC*CB*SA + SC*CA
C A(5) = -SC*CB*SA + CC*CA
C A(6) = SB*SA
C A(7) = -CC*SB
C A(8) = SC*SB
C A(9) = CB
C
A(1) = CC*CA - CB*SA*SC
A(2) = CC*SA + CB*CA*SC
A(3) = SC*SB
A(4) = -SC*CA - CB*SA*CC
A(5) = -SC*SA + CB*CA*CC
A(6) = CC*SB
A(7) = SB*SA
A(8) = -SB*CA
A(9) = CB
C
RETURN
END
SUBROUTINE GAUS2
C
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
C
C FOR GAUSSIAN WAVEFUNCTIONS ONLY. CALCULATES AT A GIVEN POINT
C THE VALUE OF EACH MOLECULAR ORBITAL AND THE MO GRADIENT VECTOR
C COMPONENTS.
C
COMMON CO(30000),IC(30000),MODE,NCENT,NMO,NPRIMS
C
COMMON /OFFSET/ ITYPE,ICENT,KATOM,IEORB,IE,IMO,ICHARG,IXC,
+ IYC,IZC,IXX,IYY,IZZ,IXS,IYS,IZS,IRR,IR2,IP,IPSI,IGX,IGY,IGZ,
+ ID2,IGXX,IGXY,IGXZ,IGYY,IGYZ,IGZZ
C
DATA ZERO /0.0D0/, ONE /1.0D0/, TWO /2.0D0/, THREE /3.0D0/
C
DO 100 J = 1,NMO
CO(IPSI+J) = ZERO
CO(IGX+J) = ZERO
CO(IGY+J) = ZERO
CO(IGZ+J) = ZERO
100 CONTINUE
C
DO 200 I = 1,NPRIMS
EE = CO(IE+I)*TWO
X = CO(IXX+IC(ICENT+I))
Y = CO(IYY+IC(ICENT+I))
Z = CO(IZZ+IC(ICENT+I))
IF (CO(IE+I)*CO(IR2+IC(ICENT+I)) .GT. 170.0D0) THEN
EXPON = ZERO
ELSE
EXPON = DEXP(-CO(IE+I)*CO(IR2+IC(ICENT+I)))
ENDIF
EXPEE = EXPON*EE
IF (EXPEE.LT.1.D-25) EXPEE = ZERO
IF (EXPON.LT.1.D-25) EXPON = ZERO
C
C S
C
IF (IC(ITYPE+I) .EQ. 1) THEN
BF = EXPON
GX = -EXPEE*X
GY = -EXPEE*Y
GZ = -EXPEE*Z
C
C X
C
ELSE IF (IC(ITYPE+I) .EQ. 2) THEN
BF = EXPON*X
GX = EXPON*(ONE-EE*X*X)
GY = -EXPEE*X*Y
GZ = -EXPEE*X*Z
C
C Y
C
ELSE IF (IC(ITYPE+I) .EQ. 3) THEN
BF = EXPON*Y
GX = -EXPEE*Y*X
GY = EXPON*(ONE-EE*Y*Y)
GZ = -EXPEE*Y*Z
C
C Z
C
ELSE IF (IC(ITYPE+I) .EQ. 4) THEN
BF = EXPON*Z
GX = -EXPEE*Z*X
GY = -EXPEE*Z*Y
GZ = EXPON*(ONE-EE*Z*Z)
C
C XX
C
ELSE IF (IC(ITYPE+I) .EQ. 5) THEN
BF = EXPON*X*X
GX = -EXPEE*X*X*X + TWO*EXPON*X
GY = -EXPEE*X*X*Y
GZ = -EXPEE*X*X*Z
C
C YY
C
ELSE IF (IC(ITYPE+I) .EQ. 6) THEN
BF = EXPON*Y*Y
GX = -EXPEE*Y*Y*X
GY = -EXPEE*Y*Y*Y + TWO*EXPON*Y
GZ = -EXPEE*Y*Y*Z
C
C ZZ
C
ELSE IF (IC(ITYPE+I) .EQ. 7) THEN
BF = EXPON*Z*Z
GX = -EXPEE*Z*Z*X
GY = -EXPEE*Z*Z*Y
GZ = -EXPEE*Z*Z*Z + TWO*EXPON*Z
C
C XY
C
ELSE IF (IC(ITYPE+I) .EQ. 8) THEN
BF = EXPON*X*Y
GX = -EXPEE*X*Y*X + EXPON*Y
GY = -EXPEE*X*Y*Y + EXPON*X
GZ = -EXPEE*X*Y*Z
C
C XZ
C
ELSE IF (IC(ITYPE+I) .EQ. 9) THEN
BF = EXPON*X*Z
GX = -EXPEE*X*Z*X + EXPON*Z
GY = -EXPEE*X*Z*Y
GZ = -EXPEE*X*Z*Z + EXPON*X
C
C YZ
C
ELSE IF (IC(ITYPE+I) .EQ. 10) THEN
BF = EXPON*Y*Z
GX = -EXPEE*Y*Z*X
GY = -EXPEE*Y*Z*Y + EXPON*Z
GZ = -EXPEE*Y*Z*Z + EXPON*Y
C
C XXX
C
ELSE IF (IC(ITYPE+I) .EQ. 11) THEN
BF = EXPON*X*X*X
GX = -EXPON*X*X*EE*X*X + THREE*EXPON*X*X
GY = -EXPON*X*X*EE*X*Y
GZ = -EXPON*X*X*EE*X*Z
C
C YYY
C
ELSE IF (IC(ITYPE+I) .EQ. 12) THEN
BF = EXPON*Y*Y*Y
GX = -EXPON*Y*Y*EE*Y*X
GY = -EXPON*Y*Y*EE*Y*Y + THREE*EXPON*Y*Y
GZ = -EXPON*Y*Y*EE*Y*Z
C
C ZZZ
C
ELSE IF (IC(ITYPE+I) .EQ. 13) THEN
BF = EXPON*Z*Z*Z
GX = -EXPON*Z*Z*EE*Z*X
GY = -EXPON*Z*Z*EE*Z*Y
GZ = -EXPON*Z*Z*EE*Z*Z + THREE*EXPON*Z*Z
C
C XXY
C
ELSE IF (IC(ITYPE+I) .EQ. 14) THEN
BF = EXPON*X*X*Y
GX = -EXPON*X*Y*EE*X*X + TWO*EXPON*X*Y
GY = -EXPON*X*X*EE*Y*Y + ONE*EXPON*X*X
GZ = -EXPON*X*X*EE*Y*Z
C
C XXZ
C
ELSE IF (IC(ITYPE+I) .EQ. 15) THEN
BF = EXPON*X*X*Z
GX = -EXPON*X*Z*EE*X*X + TWO*EXPON*X*Z
GY = -EXPON*X*X*EE*Y*Z
GZ = -EXPON*X*X*EE*Z*Z + ONE*EXPON*X*X
C
C YYZ
C
ELSE IF (IC(ITYPE+I) .EQ. 16) THEN
BF = EXPON*Y*Y*Z
GX = -EXPON*Y*Y*EE*X*Z
GY = -EXPON*Y*Z*EE*Y*Y + TWO*EXPON*Y*Z
GZ = -EXPON*Y*Y*EE*Z*Z + ONE*EXPON*Y*Y
C
C XYY
C
ELSE IF (IC(ITYPE+I) .EQ. 17) THEN
BF = EXPON*X*Y*Y
GX = -EXPON*Y*Y*EE*X*X + ONE*EXPON*Y*Y
GY = -EXPON*X*Y*EE*Y*Y + TWO*EXPON*X*Y
GZ = -EXPON*Y*Y*EE*X*Z
C
C XZZ
C
ELSE IF (IC(ITYPE+I) .EQ. 18) THEN
BF = EXPON*X*Z*Z
GX = -EXPON*Z*Z*EE*X*X + ONE*EXPON*Z*Z
GY = -EXPON*Z*Z*EE*X*Y
GZ = -EXPON*X*Z*EE*Z*Z + TWO*EXPON*X*Z
C
C YZZ
C
ELSE IF (IC(ITYPE+I) .EQ. 19) THEN
BF = EXPON*Y*Z*Z
GX = -EXPON*Z*Z*EE*X*Y
GY = -EXPON*Z*Z*EE*Y*Y + ONE*EXPON*Z*Z
GZ = -EXPON*Y*Z*EE*Z*Z + TWO*EXPON*Y*Z
C
C XYZ
C
ELSE IF (IC(ITYPE+I) .EQ. 20) THEN
BF = EXPON*X*Y*Z
GX = -EXPON*Y*Z*EE*X*X + ONE*EXPON*Y*Z
GY = -EXPON*X*Z*EE*Y*Y + ONE*EXPON*X*Z
GZ = -EXPON*X*Y*EE*Z*Z + ONE*EXPON*X*Y
C
END IF
C
C END F-FUNCTIONS
C
C CALCULATE DENSITY AND GRADIENT COMPONENTS FOR EACH MO.
C
DO 200 J = 1,NMO
CO(IPSI+J) = CO(IPSI+J) + CO(IMO+NPRIMS*(J-1)+I)*BF
CO(IGX+J) = CO(IGX+J) + CO(IMO+NPRIMS*(J-1)+I)*GX
CO(IGY+J) = CO(IGY+J) + CO(IMO+NPRIMS*(J-1)+I)*GY
CO(IGZ+J) = CO(IGZ+J) + CO(IMO+NPRIMS*(J-1)+I)*GZ
200 CONTINUE
RETURN
END
SUBROUTINE GAUS4
C+++
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
C+++
C
C FOR GAUSSIAN WAVEFUNCTIONS ONLY. CALCULATES AT A GIVEN POINT
C THE VALUE OF EACH MOLECULAR ORBITAL AND THE MO GRADIENT VECTOR
C COMPONENTS.
C
COMMON /OFFSET/ ITYPE,ICENT,KATOM,IEORB,IE,IMO,ICHARG,IXC,IYC,IZC,
+ IXX, IYY, IZZ,IXS,IYS,IZS,IRR,IR2,IP,IPSI,IGX,IGY,IGZ,ID2,
+ IGXX,IGXY,IGXZ,IGYY,IGYZ,IGZZ
COMMON CO(30000),IC(30000),MODE,NCENT,NMO,NPRIMS
C
DO 310 J=1,NMO
CO(IPSI+J)=0.0
CO(IGX+J)=0.0
CO(IGY+J)=0.0
CO(IGZ+J)=0.0
CO(IGXX+J)=0.0
CO(IGXY+J)=0.0
CO(IGXZ+J)=0.0
CO(IGYY+J)=0.0
CO(IGYZ+J)=0.0
CO(IGZZ+J)=0.
310 CONTINUE
DO 360 I=1,NPRIMS
K=IC(ICENT+I)
EE=CO(IE+I)*2.0
X=CO(IXX+K)
Y=CO(IYY+K)
Z=CO(IZZ+K)
CCOO=-CO(IE+I)*CO(IR2+K)
EXPON=0.D0
IF(CCOO.GT.-170.D0) EXPON=DEXP(CCOO)
XX=X*X
XY=X*Y
XZ=X*Z
YY=Y*Y
YZ=Y*Z
ZZ=Z*Z
EXPEE=EXPON*EE
IF (EXPON.LT.1.D-25) EXPON = 0.D0
IF (EXPEE.LT.1.D-25) EXPEE = 0.D0
GO TO (361,362,363,364,365,366,367,368,369,370) IC(ITYPE+I)
C
C S
C
361 CONTINUE
BF=EXPON
GX=-EXPEE*X
GY=-EXPEE*Y
GZ=-EXPEE*Z
GXX=-GX*X*EE-EXPEE
GXY=-GX*EE*Y
GXZ=-GX*EE*Z
GYY=-GY*Y*EE-EXPEE
GYZ=-GY*EE*Z
GZZ=-GZ*Z*EE-EXPEE
GO TO 340
C
C X
C
362 CONTINUE
BF=EXPON*X
Q2=-EXPEE*X
GX=EXPON*(1.0-EE*XX)
GY=Q2*Y
GZ=Q2*Z
Q2=EE*X
Q1=Q2*X
GXX=EXPEE*X*(Q1-3.)
GXY=EXPEE*Y*(Q1-1.)
GXZ=EXPEE*Z*(Q1-1.)
GYY=EXPEE*(Q2*YY-X)
GYZ=EXPEE*Q2*YZ
GZZ=EXPEE*(Q2*ZZ-X)
GO TO 340
C
C Y
C
363 CONTINUE
BF=EXPON*Y
Q2=-EXPEE*Y
GX=Q2*X
GY=EXPON*(1.0-EE*YY)
GZ=Q2*Z
Q2=EE*Y
Q1=Q2*Y
GXX=EXPEE*(Q2*XX-Y)
GXY=EXPEE*X*(Q1-1.)
GXZ=EXPEE*Q2*XZ
GYY=EXPEE*Y*(Q1-3.)
GYZ=EXPEE*Z*(Q1-1.)
GZZ=EXPEE*(Q2*ZZ-Y)
GO TO 340
C
C Z
C
364 CONTINUE
BF=EXPON*Z
Q2=-EXPEE*Z
GX=Q2*X
GY=Q2*Y
GZ=EXPON*(1.0-EE*ZZ)
Q2=EE*Z
Q1=Q2*Z
GXX=EXPEE*(Q2*XX-Z)
GXY=EXPEE*Q2*XY
GXZ=EXPEE*X*(Q1-1.)
GYY=EXPEE*(Q2*YY-Z)
GYZ=EXPEE*Y*(Q1-1.)
GZZ=EXPEE*Z*(Q1-3.)
GO TO 340
C
C XX
C
365 CONTINUE
BF=EXPON*XX
Q2=-BF*EE
GX= X*(Q2+2.*EXPON)
GY= Y*Q2
GZ= Z*Q2
Q1=EE*XX
GXX=(2.+(Q1-5.)*Q1)*EXPON
GXY=EXPEE*XY*(Q1-2.)
GXZ=EXPEE*XZ*(Q1-2.)
GYY=EXPON*Q1*(EE*YY-1.)
GYZ=EXPEE*Q1*YZ
GZZ=EXPON*Q1*(EE*ZZ-1.)
GO TO 340
C
C YY
C
366 CONTINUE
BF=EXPON*YY
Q2=-BF*EE
GX= X*Q2
GY= Y*(Q2+2.*EXPON)
GZ= Z*Q2
Q1=EE*YY
GXX=EXPON*Q1*(EE*XX-1.)
GXY=EXPEE*XY*(Q1-2.)
GXZ=EXPEE*XZ*Q1
GYY=EXPON*(2.+(Q1-5.)*Q1)
GYZ=EXPEE*YZ*(Q1-2.)
GZZ=EXPON*Q1*(EE*ZZ-1.)
GO TO 340
C
C ZZ
C
367 CONTINUE
BF=EXPON*ZZ
Q2=-BF*EE
GX= X*Q2
GY= Y*Q2
GZ= Z*(Q2+2.*EXPON)
Q1=EE*ZZ
GXX=EXPON*Q1*(EE*XX-1.)
GXY=EXPEE*Q1*XY
GXZ=EXPEE*XZ*(Q1-2.)
GYY=EXPON*Q1*(EE*YY-1.)
GYZ=EXPEE*YZ*(Q1-2.)
GZZ=EXPON*(2.+(Q1-5.)*Q1)
GO TO 340
C
C XY
C
368 Q1= EXPON*X
BF=Q1*Y
Q3=-BF*EE
GX= Q3*X + EXPON*Y
GY= Q3*Y + Q1
GZ= Q3*Z
Q1=EE*XX
Q2=EE*YY
GXX=EXPEE*XY*(Q1-3.)
GXY=(Q1-1.)*(Q2-1.)*EXPON
GXZ=EXPEE*YZ*(Q1-1.)
GYY=EXPEE*XY*(Q2-3.)
GYZ=EXPEE*XZ*(Q2-1.)
GZZ=EXPEE*XY*(EE*ZZ-1.)
GO TO 340
C
C XZ
C
369 Q1= EXPON*Z
BF=Q1*X
Q3=-BF*EE
GX= Q3*X + Q1
GY= Q3*Y
GZ= Q3*Z + EXPON*X
Q1=EE*XX
Q2=EE*ZZ
GXX=EXPEE*XZ*(Q1-3.)
GXY=EXPEE*YZ*(Q1-1.)
GXZ=EXPON*(Q1-1.)*(Q2-1.)
GYY=EXPEE*XZ*(EE*YY-1.)
GYZ=EXPEE*XY*(Q2-1.)
GZZ=EXPEE*XZ*(Q2-3.)
GO TO 340
C
C YZ
C
370 Q1= EXPON*Y
BF=Q1*Z
Q3=-BF*EE
GX= Q3*X
GY= Q3*Y + EXPON*Z
GZ= Q3*Z + Q1
Q1=EE*YY
Q2=EE*ZZ
GXX=EXPEE*YZ*(EE*XX-1.)
GXY=EXPEE*XZ*(Q1-1.)
GXZ=EXPEE*XY*(Q2-1.)
GYY=EXPEE*YZ*(Q1-3.)
GYZ=(Q1-1.)*(Q2-1.)*EXPON
GZZ=EXPEE*YZ*(Q2-3.)
340 CONTINUE
C
C CALCULATE DENSITY AND GRADIENT COMPONENTS FOR EACH MO.
C
DO 360 J=1,NMO
CIJ=CO(IMO+NPRIMS*(J-1)+I)
CO(IPSI+J)=CO(IPSI+J)+CIJ*BF
CO(IGX+J)=CO(IGX+J)+CIJ*GX
CO(IGY+J)=CO(IGY+J)+CIJ*GY
CO(IGZ+J)=CO(IGZ+J)+CIJ*GZ
CO(IGXX+J)=CO(IGXX+J)+CIJ*GXX
CO(IGXY+J)=CO(IGXY+J)+CIJ*GXY
CO(IGXZ+J)=CO(IGXZ+J)+CIJ*GXZ
CO(IGYY+J)=CO(IGYY+J)+CIJ*GYY
CO(IGYZ+J)=CO(IGYZ+J)+CIJ*GYZ
CO(IGZZ+J)=CO(IGZZ+J)+CIJ*GZZ
360 CONTINUE
RETURN
END
SUBROUTINE GROCKLE (N, X, IR, S, E)
IMPLICIT DOUBLE PRECISION (A-H, O-Z)
DIMENSION X(3,N), S(3,N), C(3), E(3,3), EV(3), R(3,3)
INTEGER IR(N)
PARAMETER (ZERO = 0.0D0)
C
C ZERO OUT CENTROID AND EIGENVECTORS
C
C(1) = ZERO
C(2) = ZERO
C(3) = ZERO
E(1,1) = ZERO
E(1,2) = ZERO
E(1,3) = ZERO
E(2,2) = ZERO
E(2,3) = ZERO
E(3,3) = ZERO
C
C CENTROID OF FRAGMENT
C
M = ZERO
DO 100 I = 1, N
IF (IR(I) .GT. 0) THEN
C(1) = C(1) + X(1,IR(I))
C(2) = C(2) + X(2,IR(I))
C(3) = C(3) + X(3,IR(I))
M = M + 1
ELSE IF (IR(I) .LT. 0) THEN
C(1) = C(1) + S(1,-IR(I))
C(2) = C(2) + S(2,-IR(I))
C(3) = C(3) + S(3,-IR(I))
M = M + 1
END IF
100 CONTINUE
C
DD = 1.0D0/DFLOAT(M)
C(1) = DD*C(1)
C(2) = DD*C(2)
C(3) = DD*C(3)
C
C CALCULATE INERTIAL MATRIX.
C
DO 200 I = 1, N
IF (IR(I) .GT. 0) THEN
X1 = X(1,IR(I)) - C(1)
X2 = X(2,IR(I)) - C(2)
X3 = X(3,IR(I)) - C(3)
ELSE IF (IR(I) .LT. 0) THEN
X1 = S(1,-IR(I)) - C(1)
X2 = S(2,-IR(I)) - C(2)
X3 = S(3,-IR(I)) - C(3)
END IF
E(1,1) = E(1,1) + X2**2 + X3**2
E(2,2) = E(2,2) + X1**2 + X3**2
E(3,3) = E(3,3) + X1**2 + X2**2
E(1,2) = E(1,2) - X1*X2
E(1,3) = E(1,3) - X1*X3
E(2,3) = E(2,3) - X2*X3
X1 = ZERO
X2 = ZERO
X3 = ZERO
200 CONTINUE
C
E(2,1) = E(1,2)
E(3,1) = E(1,3)
E(3,2) = E(2,3)
C
C GENERATES EIGENVALUES AND EIGENVECTORS OF THE INERTIAL MATRIX.
C
CALL TRACE(E, EV, C, 3, IFAIL)
C
C CHECK FOR RIGHT HAND CONVENTION FOR EIGEN-AXES
C
DET = E(1,1)*(E(2,2)*E(3,3) - E(3,2)*E(2,3)) +
+ E(1,2)*(E(3,1)*E(2,3) - E(2,1)*E(3,3)) +
+ E(1,3)*(E(2,1)*E(3,2) - E(3,1)*E(2,2))
C
IF (DET .LT. ZERO) THEN
E(1,2) = -E(1,2)
E(2,2) = -E(2,2)
E(3,2) = -E(3,2)
END IF
C
RETURN
END
SUBROUTINE HESS(X,Y,Z,W,H)
C
C HESS DETERMINES THE HESSIAN OF RHO AT THE SPECIFIED POINT AND
C RETURNS THE EIGENVALUES (W) AND THE EIGENVECTORS (H) OF THE
C HESSIAN.
C
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
C
DIMENSION F(3),H(3,3),W(3)
C
COMMON CO(30000),IC(30000),MODE,NCENT,NMO,NPRIMS
C
COMMON /OFFSET/ ITYPE,ICENT,KATOM,IEORB,IE,IMO,ICHARG,IXC,IYC,IZC,
+ IXX,IYY,IZZ,IXS,IYS,IZS,IRR,IR2,IP,IPSI,IGX,IGY,IGZ,ID2,IGXX,
+ IGXY,IGXZ,IGYY,IGYZ,IGZZ
C
DO 100 I = 1,NCENT
CO(IXX+I) = X - CO(IXC+I)
CO(IYY+I) = Y - CO(IYC+I)
CO(IZZ+I) = Z - CO(IZC+I)
CO(IR2+I) = CO(IXX+I)*CO(IXX+I) +
+ CO(IYY+I)*CO(IYY+I) +
+ CO(IZZ+I)*CO(IZZ+I)
CO(IRR+I) = DSQRT(CO(IR2+I))
100 CONTINUE
C
CALL GAUS4
C
H(1,1) = 0.D0
H(1,2) = 0.D0
H(1,3) = 0.D0
H(2,2) = 0.D0
H(2,3) = 0.D0
H(3,3) = 0.D0
C
C BUILD UP THE GRADIENT AND THE HESSIAN ELEMENTS.
C
DO 110 I = 1,NMO
PROD = 2.*CO(IP+I)*CO(IPSI+I)
H(1,1) = H(1,1)+PROD*CO(IGXX+I)+2.*CO(IP+I)*CO(IGX+I)*CO(IGX+I)
H(1,2) = H(1,2)+PROD*CO(IGXY+I)+2.*CO(IP+I)*CO(IGX+I)*CO(IGY+I)
H(1,3) = H(1,3)+PROD*CO(IGXZ+I)+2.*CO(IP+I)*CO(IGX+I)*CO(IGZ+I)
H(2,2) = H(2,2)+PROD*CO(IGYY+I)+2.*CO(IP+I)*CO(IGY+I)*CO(IGY+I)
H(2,3) = H(2,3)+PROD*CO(IGYZ+I)+2.*CO(IP+I)*CO(IGY+I)*CO(IGZ+I)
H(3,3) = H(3,3)+PROD*CO(IGZZ+I)+2.*CO(IP+I)*CO(IGZ+I)*CO(IGZ+I)
110 CONTINUE
DO 120 I = 1,3
DO 120 J = 1,I
H(I,J) = H(J,I)
120 CONTINUE
C
C DIAGONALIZE THE HESSIAN
C
CALL TRACE(H,W,F,3,IERR)
C
RETURN
END
SUBROUTINE MAKNAME(I,STRING,L,EXT)
CHARACTER*(*) STRING,EXT
INTEGER I,J
CALL GETARG(I,STRING)
J = LEN(STRING)
DO 10 N = 1,J
IF(STRING(N:N) .EQ. ' ') THEN
L = N - 1
STRING = STRING(1:L)//EXT
RETURN
ENDIF
10 CONTINUE
STOP ' FAILED TO MAKE A FILE NAME '
RETURN
END
SUBROUTINE NUCLEI(XN,YN,ZN)
C
IMPLICIT DOUBLE PRECISION(A-H,O-Z)
C
COMMON /TRANS/ A(3,3),CR(2),CX(3),CT(3),SCAL,IPROJ
C
DATA SN1,SN2 /.06,.04/
C
XN = (XN + CR(1))*SCAL
YN = (YN + CR(2))*SCAL
C
CALL PLOT (SNGL(XN-SCAL*SN1),SNGL(YN),3)
C
IF (DABS(ZN) .GE. 1.0D-01) THEN
CALL PLOT (SNGL(XN-SCAL*SN2),SNGL(YN),2)
CALL PLOT (SNGL(XN+SCAL*SN2),SNGL(YN),3)
CALL PLOT (SNGL(XN+SCAL*SN1),SNGL(YN),2)
CALL PLOT (SNGL(XN),SNGL(YN-SCAL*SN1),3)
CALL PLOT (SNGL(XN),SNGL(YN-SCAL*SN2),2)
CALL PLOT (SNGL(XN),SNGL(YN+SCAL*SN2),3)
CALL PLOT (SNGL(XN),SNGL(YN+SCAL*SN1),2)
ELSE
CALL PLOT (SNGL(XN+SCAL*SN1),SNGL(YN),2)
CALL PLOT (SNGL(XN),SNGL(YN-SCAL*SN1),3)
CALL PLOT (SNGL(XN),SNGL(YN+SCAL*SN1),2)
END IF
RETURN
END
C SKK ================================================================== SKK
C
FUNCTION NUMBER (LINE, LPST, NUM, DEC)
C
C CONVERTS A CHARACTER STRING OF NUMBERS INTO ACTUAL NUMBERS EITHER
C INTEGERS OR DECIMAL MAY BE READ.
C NUMBER = 1 IF ALL THE REMAINING CHARACTERS ARE BLANK
C = 2 IF CHARACTERS ARE NOT RECOGNISED AS A NUMBER, LPST IS RESET
C SKK ================================================================== SKK
DOUBLE PRECISION DEC, TEN
CHARACTER*(*) LINE
CHARACTER BLANK, COMMA, DOT, MINUS, L
CHARACTER CTEN(0:9)
DATA CTEN /'0','1','2','3','4','5','6','7','8','9'/
PARAMETER (BLANK = ' ', COMMA = ',')
PARAMETER (DOT = '.', MINUS = '-')
INTEGER ITEN
PARAMETER (ITEN = 10, TEN = 10.0D0)
NUM = 0
DEC = 0.0D0
NP = 0
ND = 0
MS = 0
NUMBER = 0
LPEND = LEN (LINE)
5 IF (LINE(LPST:LPST) .EQ. BLANK) THEN
LPST = LPST + 1
IF (LPST .GT. LPEND) THEN
NUMBER = 1
RETURN
END IF
GOTO 5
END IF
LBEFOR = LPST
DO 1 I = LBEFOR, LPEND
LPST = I
L = LINE(I:I)
IF (L .EQ. BLANK .OR. L .EQ. COMMA) THEN
GOTO 2
ELSE IF (L .EQ. MINUS) THEN
MS = 1
GOTO 1
ELSE IF (L .EQ. DOT) THEN
NP = 1
GOTO 1
END IF
DO 3 J = 0, 9
IF (L .EQ. CTEN(J)) THEN
N = J
GOTO 4