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BUBBLE.SRC
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PROGRAM BUBBLE
C
C BUBBLE IS A PROGRAM FOR FINDING THE CRITICAL POINTS IN DEL-SQUARED
C RHO FOR A MOLECULE. THIS IS DONE BY SEARCHING THE VOLUME
C AROUND A NUCLEI FOR REGIONS IN WHICH THE CURVATURE CORRESPONDS
C TO THE SIGNATURE OF THE DESIRED CRITICAL POINT. WHEN A POINT
C IS FOUND WITHIN THE DESIRED CURVATURE, BUBBLE FINDS THE CRITICAL
C POINT WITHIN THAT CURVATURE.
C
C VERSION 2.0
C
C PROGRAM WRITTEN BY PAUL KRUG MCMASTER UNIVERSITY 1990
C
C
C
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
C
CHARACTER*7 LABEL
CHARACTER*8 ATNAM
CHARACTER*80 JOBTTL,WFNTTL,LINE
CHARACTER*4 FWFN /'.wfn'/, FOUT /'.bub'/,FINP /'.dbt'/
CHARACTER*40 WFN,WOUT,WINP
C
DIMENSION PN(4),WORK(9),EV(3),EU(3),DH(3,3),ISIG(30),VM(2)
C
DIMENSION X(30),Y(30),Z(30),XYZ(3),W(3),SV(3),H(3,3),RM(2)
C
DIMENSION SXYZ(3),FXYZ(3),AXYZ(3),DIFF(3),BXYZ(3),CXYZ(3)
C
DIMENSION XSAVE(30), YSAVE(30), ZSAVE(30),GRAD2(3)
C
COMMON CO(400000),IC(400000),MODE,NCENT,NMO,NPRIMS
C
COMMON /ANG/ ANGLE(3,30,30)
C
COMMON /C2/ EPSD
C
COMMON /DATA/ MODES,MODEG
C
COMMON /DIST/ RMIN,RMAX,MINR
C
C
COMMON /OFFSET/ ITYPE,ICENT,KATOM,IEORB,IE,IMO,ICHARG,IXC,IYC,IZC,
1 IXX, IYY, IZZ,IXS,IYS,IZS,IRR,IR2,IP,IPSI,IGX,IGY,IGZ,ID2,
+IGXX,IGXY,IGXZ,IGYY,IGYZ,IGZZ,IGXXX,IGXXY,IGXXZ,IGYYY,IGYYX,
+IGYYZ,IGZZZ,IGZZX,IGZZY,IGXYZ,IGXXXX,IGXXXY,IGXXXZ,IGXXYY,
+IGXXZZ,IGXXYZ,IGYYYY,IGYYYX,IGYYYZ,IGYYXZ,IGZZZZ,IGZZZX,
+IGZZZY,IGZZYY,IGZZXY
C
C
C
COMMON /STRESS/ SG(3,3),GRADSG(3)
C
COMMON /STRING/ WFNTTL,JOBTTL,ATNAM(60),NAT
C
COMMON /STUFF/ PI,RADIAN,DEGREE
C
COMMON /UNITS/ INPT,IOUT,IWFN
C
DATA INP /0/, DXYZ /1.0D-10/, EPS /1.0D-10/
C
C
C********* FOR UNIX IMPLEMENTATION **************
C
C CALL THE SUBROUTINE MAKNAME TO CREAT NAMES FOR THE OPENING
C UNITS.
C
CALL MAKNAME (1,WINP,ILEN,FINP)
IF (ILEN .EQ. 0) STOP 'USAGE: bubble dbtfile wfnfile'
C
CALL MAKNAME (2,WFN,ILEN,FWFN)
IF (ILEN .EQ. 0) STOP 'USAGE: bubble dbtfile wfnfile'
C
CALL MAKNAME (1,WOUT,ILEN,FOUT)
C
C OPEN UNITS
C
OPEN (INPT,FILE = WINP)
OPEN (IOUT,FILE = WOUT)
OPEN (IWFN,FILE = WFN)
C
C***************************************************
C
IPISS=0
NCRIT=0
ISTEP=0
AEPS=0.01
XCR=0.0D0
C
C READ IN THE INFORMATION FROM THE WAVEFUNCTION FILE.
C
CALL RDWFN
write(iout,*) 'sali de rdwfn'
C
C READ IN TITLE CARD:
C
READ(INPT,1010) JOBTTL
WRITE(IOUT,1010) JOBTTL
WRITE(IOUT,*) (' ')
WRITE (IOUT,*) (' BUBBLE: VERSION 2.0 ')
WRITE (IOUT,*) (' WELCOME TO BUBBLE !! ')
WRITE(IOUT,*) (' ')
C READ THE ATOMIC COORDINATES, THE SEARCH FOR CRITICAL POINTS WILL BE
C CENTRED AROUND THIS POINT.
C
DO 101 I=1,NCENT
WRITE(IOUT,1030)ATNAM(I),CO(IXC+I),CO(IYC+I),CO(IZC+I)
101 CONTINUE
C
C READ ATOM# :
C
READ (INPT,1001) LINE
LPST = 8
IF (NUMBER(LINE,LPST,J,DNUM) .GT. 0) GOTO 1002
WRITE(IOUT,300)J
CXYZ(1) = CO(IXC+J)
CXYZ(2) = CO(IYC+J)
CXYZ(3) = CO(IZC+J)
WRITE(IOUT,*) (' ')
WRITE(IOUT,*)('THE COORDINATES OF THE SEARCHED ATOM ARE:')
C
WRITE(IOUT,117)(CXYZ(I),I=1,3)
C
C READ NUMBER OF CRITICAL POINTS TO BE FOUND
C
READ (INPT,1001) LINE
LPST = 8
IF (NUMBER(LINE,LPST,INUM,DNUM) .GT. 0) GOTO 1004
CONTINUE
C
C ISTEP IS A PARAMETER WHICH GIVES THE NUMBER OF STEPS TO BE TAKEN
C ALONG EACH COORDINATE AXIS.
C
IF (INUM .LT. 20 .AND. INUM .GT. 0) THEN
WRITE(IOUT,301)INUM
IFLAG=15
ISTEP=3
ELSE IF (INUM .EQ. 0) THEN
IFLAG = 0
WRITE(IOUT,*)(' ')
WRITE(IOUT,*)('STANDARD SEARCH')
ISTEP = 14
ELSE
WRITE(IOUT,114)
GOTO 9999
ENDIF
C
C***********************************************************************
C***********************************************************************
C READ IN THE DESIRED CURVATURE. IN FUTURE VERSIONS OF THIS
C PROGRAM IT WILL BE POSSIBLE TO HAVE MORE THAN ONE DESIRED
C CURVATURE SO DIFFERENT TYPES OF CRITICAL POINTS CAN BE
C FOUND.
C
READ (INPT,1001) LINE
LPST = 8
IF (NUMBER(LINE,LPST,ICURV,DNUM) .GT. 0) GOTO 1006
CONTINUE
IF (ICURV .EQ. 3 .OR. ICURV .EQ. 1 .OR. ICURV .EQ. -3
+ .OR. ICURV .EQ. -1) THEN
GOTO 111
ELSE
WRITE(IOUT,115)
GOTO 9999
ENDIF
C
C
111 IF (ICURV .LT. 0) THEN
WRITE(IOUT,304) ICURV
ELSE
WRITE(IOUT,306) ICURV
ENDIF
C
C READ IN RANGE OF SEARCH:
C
READ (INPT,1001) LINE
LPST = 8
DO 90 I = 1,2
IF (NUMBER(LINE,LPST,NUM,VM(I)) .GT. 0) GOTO 1008
90 CONTINUE
C
VMIN=VM(1)
VMAX=VM(2)
C
IF (VMAX .LT. 0 .OR. VMIN .LT. 0)THEN
WRITE(IOUT,116)
GOTO 9999
ENDIF
WRITE(IOUT,308) VMIN,VMAX,J
C
C SET THE STARTING COORDINATES
C
DO 400 I=1,3
SXYZ(I)= CXYZ(I) - VMAX
400 CONTINUE
C
C SET UP THE FINAL COORDINATES
C
DO 405 I=1,3
FXYZ(I) = CXYZ(I) + VMAX
405 CONTINUE
C
C MOVE TO THE STARTING POSITION
C
409 DO 410 I=1,3
XYZ(I) = SXYZ(I)
410 CONTINUE
C GENERATE THE INCREMENT
C
XCR =DABS(FXYZ(1) - XYZ(1))/ISTEP
C
IF (IFLAG .EQ. 0 .OR. IFLAG .EQ. 15) THEN
C START HITTING POINTS
C
WRITE (IOUT,*) (' ')
WRITE (IOUT,*) ('********************************************************
+********************************')
ENDIF
DO 415 J=1,ISTEP+1
XYZ(2) = SXYZ(2)
DO 420 K=1,ISTEP+1
XYZ(3) = SXYZ(3)
DO 425 L=1,ISTEP+1
C DO WE WANT TO COMPUTE AT THIS POINT OR IS IT TOO CLOSE TO THE
C NUCLEUS.
C
C V IS THE VECTOR FROM THE NUCLEUS TO THE CURRENT POINT.
C
DO 540 I=1,3
BXYZ(I) = DABS(XYZ(I) - CXYZ(I))
540 CONTINUE
V = DSQRT(BXYZ(1)**2 + BXYZ(2)**2 + BXYZ(3)**2)
IF (V .LT. VMIN ) THEN
GOTO 424
ELSE IF (V .GT. VMAX ) THEN
GOTO 424
ENDIF
C
C CALCULATE THE HESSIAN MATRIX OF DEL-SQUARED RHO FOR THE
C CURRENT POINT.
C
CALL DGRD (XYZ,GRAD2,GRADD,DH)
C
C DIAGONALIZE THE HESSIAN OF DEL-SQUARED RHO AND DETERMINE
C ITS EIGENVALUES AND EIGENVECTORS.
C
CALL TRACE (DH,EU,WORK,3,IFAIL)
C WHAT KIND OF CURVATURE ARE WE ON ?
ITEST=0
DO 600 M=1,3
C
C ITEST IS THE ALGEBRAIC SUM OF THE SIGNS OF THE EIGENVALUES
C OF THE HESSIAN MATRIX OF DEL-SQUARED RHO.
C THE CURRENT POINT IS ON THE DESIRED CURVATURE IF ITEST
C EQUALS ICURV.
C
IF (EU(M) .GT. DXYZ) THEN
ITEST = ITEST + 1
ELSE IF (EU(M) .LT. DXYZ) THEN
ITEST = ITEST - 1
ENDIF
600 CONTINUE
IF (ICURV .EQ. ITEST) THEN
IF (IPISS .EQ. 1) THEN
GOTO 424
ENDIF
GOTO 610
ELSE
C
C FORGET ABOUT THIS POINT.
C
IPISS=0
GOTO 424
ENDIF
CA
C SAVE THE POSITION OF THE CURRENT POINT BECAUSE IT WILL
C BE NEEDED TO CONTINUE THE SEARCH AFTER THE CRITICAL POINT
C HAS BEEN FOUND.
C
610 DO 611 I=1,3
AXYZ(I) = XYZ(I)
611 CONTINUE
C
C BRING IN THE BIG-FIG-NEWTON TO FIND THE CRITICAL POINT.
C
IFAIL=0
CALL FIGNEWTON (AXYZ,EPS,IFAIL)
IF (IFAIL .EQ. 1) THEN
GOTO 424
ENDIF
C
DO 603 I =1,3
BXYZ(I) = DABS(AXYZ(I)-CXYZ(I))
603 CONTINUE
V=DSQRT(BXYZ(1)**2 + BXYZ(2)**2 + BXYZ(3)**2)
IF (V .LT. VMIN) THEN
GOTO 424
ELSE IF (V .GT. VMAX) THEN
GOTO 424
ENDIF
C
C HAS THIS POINT BEEN FOUND BEFORE ?
C
IF (NCRIT .EQ. 0) THEN
CALL GRD(AXYZ,W,GRAD,H)
CALL DGRD(AXYZ,GRAD2,GRADD,DH)
CALL TRACE(DH,EU,WORK,3,IFAIL)
DICK=DABS(GRAD)
ITEST = 0
DO 636 M=1,3
IF (EU(M) .GT. DXYZ) THEN
ITEST = ITEST + 1
ELSE IF (EU(M) .LT. DXYZ) THEN
ITEST = ITEST - 1
ENDIF
636 CONTINUE
IF (ICURV .NE. ITEST) THEN
GOTO 424
ENDIF
X(1) = AXYZ(1)
Y(1) = AXYZ(2)
Z(1) = AXYZ(3)
C
NCRIT=1
ELSE
DO 700 M=1,NCRIT
DIFF(1) = DABS(X(M)-AXYZ(1))
DIFF(2) = DABS(Y(M)-AXYZ(2))
DIFF(3) = DABS(Z(M)-AXYZ(3))
IF (DIFF(1) .LT. AEPS .AND. DIFF(2) .LT. AEPS .AND.
+ DIFF(3) .LT. AEPS) THEN
GOTO 424
ENDIF
700 CONTINUE
CALL GRD(AXYZ,W,GRAD,H)
CALL DGRD(AXYZ,GRAD2,GRADD,DH)
CALL TRACE(DH,EU,WORK,3,IFAIL)
DICK = DABS(GRAD)
ITEST = 0
DO 637 M=1,3
IF (EU(M) .GT. DXYZ) THEN
ITEST = ITEST + 1
ELSE IF (EU(M) .LT. DXYZ) THEN
ITEST = ITEST - 1
ENDIF
637 CONTINUE
IF (ICURV .NE. ITEST) THEN
GOTO 424
ENDIF
NCRIT = NCRIT + 1
X(NCRIT)=AXYZ(1)
Y(NCRIT)=AXYZ(2)
Z(NCRIT)=AXYZ(3)
IPISS = 1
ENDIF
C
C CALCULATE RHO AND DEL-SQUARED RHO.
C
RHO = 0.D0
GX = 0.D0
DO 140 I = 1,NMO
RHO = RHO+CO(IP+I)*CO(IPSI+I)**2
GX = GX+CO(IP+I)*(CO(IGX+I)**2+CO(IGY+I)**2+CO(IGZ+I)**2)
140 CONTINUE
DELSQ = H(1,1) + H(2,2) + H(3,3)
GX = GX*0.50D0
XL = -0.250D0*DELSQ
XK = XL + GX
C
C STORE AWAY COORDINATES OF CRITICAL POINT
C FOR END OF RUN
C
INP = INP + 1
XSAVE(INP) = AXYZ(1)
YSAVE(INP) = AXYZ(2)
ZSAVE(INP) = AXYZ(3)
C
C RCP IS THE LENGTH OF THE VECTOR FROM THE NUCLEUS TO THE
C CRITICAL POINT.
C
R=DSQRT(AXYZ(1)**2 + AXYZ(2)**2 + AXYZ(3)**2)
C
WRITE (IOUT,*) (' ')
C
WRITE(IOUT,1110)
WRITE(IOUT,1120)AXYZ(1),AXYZ(2),AXYZ(3),R
WRITE(IOUT,1160)
WRITE(IOUT,1170)(EU(II),II=1,3)
WRITE (IOUT,1190)
DO 150 III = 1,3
WRITE (IOUT,1170) (DH(III,JJJ),JJJ=1,3)
150 CONTINUE
WRITE(IOUT,1230)RHO,GRAD,DELSQ,GX,XK,XL
C
WRITE (IOUT,1130)
WRITE (IOUT,1140)
C
DO 130 I = 1,NCENT
CALL GEOM (I,AXYZ(1),AXYZ(2),AXYZ(3),RN,AYZ,AXZ,AXY)
WRITE(IOUT,1150) ATNAM(I),RN,AYZ,AXZ,AXY
130 CONTINUE
WRITE(IOUT,1155)V
WRITE (IOUT,*) ('********************************************************
+********************************')
IF (INUM .LT. 20 .AND. INUM .GT. 0) THEN
IF (INUM .EQ. NCRIT) THEN
WRITE(IOUT,177)
C
WRITE (IOUT,1330)
DO 189 I = 1,INP
WRITE (IOUT,1090) XSAVE(I),YSAVE(I),ZSAVE(I)
189 CONTINUE
C
GOTO 9999
ENDIF
ENDIF
424 XYZ(3) = XYZ(3) + XCR
425 CONTINUE
XYZ(2) = XYZ(2) + XCR
420 CONTINUE
XYZ(1) = XYZ(1) + XCR
415 CONTINUE
IF (INUM .GT. 0) THEN
IFLAG = IFLAG - 1
ISTEP = ISTEP + 1
IF (IFLAG .EQ. 0) THEN
IF (NCRIT .EQ. 0) THEN
WRITE(IOUT,119)
GOTO 9999
ELSE IF (NCRIT .GT. 0) THEN
WRITE(IOUT,118)
WRITE(IOUT,120)NCRIT
GOTO 9999
ENDIF
ENDIF
GOTO 409
ENDIF
IF (NCRIT .EQ. 0) THEN
WRITE(IOUT,*)('SORRY BUDDY, NO POINTS FOUND')
GOTO 9999
ELSE
WRITE(IOUT,210) NCRIT
C
WRITE (IOUT,1330)
DO 190 I = 1,INP
WRITE (IOUT,1090) XSAVE(I),YSAVE(I),ZSAVE(I)
190 CONTINUE
GOTO 9999
ENDIF
C
C
C FORMATS
C
300 FORMAT(/,'ATOM NUMBER OF SEARCHED ATOM:',2X,I2)
210 FORMAT(/,'NORMAL TERMINATION:',7X,I2,1X,'CRITICAL POINTS FOUND')
1001 FORMAT(A80)
1002 WRITE (IOUT,1003)
1003 FORMAT(' ERROR IN ATOM# CARD ')
GOTO 9999
1004 WRITE (IOUT,1005)
1005 FORMAT(' ERROR IN POINTS CARD ')
GOTO 9999
1006 WRITE (IOUT,1007)
1007 FORMAT(' ERROR IN SIGNATURE CARD ')
GOTO 9999
1008 WRITE (IOUT,1009)
1009 FORMAT(' ERROR IN RANGE CARD ')
GOTO 9999
117 FORMAT(10X,3F9.6)
114 FORMAT(/,'ERROR IN POINTS SPECIFICATION CARD')
115 FORMAT(/,'ERROR IN SIGNATURE SPECIFICATION')
116 FORMAT(/,'SEARCH BOUNDARY ERROR')
177 FORMAT(/,'ALL REQUESTED CRITICAL POINTS HAVE BEEN FOUND')
118 FORMAT(/,'NOT ALL REQUESTED CRITICAL POINTS COULD BE FOUND')
119 FORMAT(/,'NO CRITICAL POINTS COULD BE FOUND IN THIS RANGE')
120 FORMAT('ONLY',1X,I2,1X,'CRITICAL POINTS COULD BE FOUND')
301 FORMAT(/,'THE NUMBER OF CRITICAL POINTS TO BE FOUND:',2X,I2)
304 FORMAT(/,'THE SIGNATURE OF THE CRITICAL POINTS:',2X,I2)
306 FORMAT(/,'THE SIGNATURE OF THE CRITICAL POINTS:',2X,'+',I2)
308 FORMAT(/,'THE SEARCHING RANGE IS:',1X,1F9.6,1X,'TO',1F9.6,
+1X,'a.u. FROM ATOM #',I2)
1010 FORMAT(A80)
1030 FORMAT(6X,A8,4X,3F15.8)
1110 FORMAT(' COORDINATES OF CRITICAL POINT ')
1120 FORMAT(10X,'X = ',1PE16.8,/,10X,'Y = ',1PE16.8,/,
+ 10X,'Z = ',1PE16.8,/,10X,'R = ',1PE16.8)
1130 FORMAT(/,' VECTORS FROM NUCLEI TO CRITICAL POINT',/,' LENGTHS ',
+ 'AND ANGLES MADE WITH PROJECTIONS ONTO YZ/XZ/XY PLANES OF MCS')
1140 FORMAT(/,' NUCLEUS',8X,'LENGTH',8X,'YZ ANGLE',8X,'XZ ANGLE',
+ 8X,'XY ANGLE')
1150 FORMAT(1X,A8,1X,1P4E16.8)
1155 FORMAT(/,1X,'DISTANCE FROM THE SEARCHED NUCLEUS: ',1PE16.8,/)
1160 FORMAT(/,' EIGENVALUES OF THE HESSIAN (-DEL-SQUARED RHO)')
1170 FORMAT(1X,1P3E18.8)
1190 FORMAT(/,' EIGENVECTORS OF THE HESSIAN (-DEL-SQUARED RHO)')
1230 FORMAT(/,' VALUES ',/,' RHO',7X,1PE17.10,/,
1' GRAD',6X,1PE17.10,/,' DEL2',6X,1PE17.10,/,' G(X)',6X,1PE17.10,/,
2' K(X)',6X,1PE17.10,/,' L(X)',6X,1PE17.10)
C
1330 FORMAT(/,' CRITICAL POINTS ')
1090 FORMAT(3(1PE16.8))
C
9999 STOP
END
BLOCK DATA
C
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
C
COMMON /C2/ EPSD,AB(9,9),AM(9,10)
C
COMMON /STUFF/ PI,RADIAN,DEGREE
C
COMMON /UNITS/ INPT,IOUT,IWFN
C
DATA INPT /5/, IOUT /6/, IWFN /10/
C
DATA DEGREE /57.29577951307/
DATA PI /3.14159265359/
DATA RADIAN /0.017453292519/
C
C
END
DOUBLE PRECISION FUNCTION DASUM(N,DX,INCX)
C
C TAKES THE SUM OF THE ABSOLUTE VALUES.
C JACK DONGARRA, LINPACK, 3/11/78.
C
DOUBLE PRECISION DX(1),DTEMP
INTEGER I,INCX,M,MP1,N,NINCX
C
DASUM = 0.0D0
DTEMP = 0.0D0
IF(N.LE.0)RETURN
IF(INCX.EQ.1)GO TO 20
C
C CODE FOR INCREMENT NOT EQUAL TO 1
C
NINCX = N*INCX
DO 10 I = 1,NINCX,INCX
DTEMP = DTEMP + DABS(DX(I))
10 CONTINUE
DASUM = DTEMP
RETURN
C
C CODE FOR INCREMENT EQUAL TO 1
C
C
C CLEAN-UP LOOP
C
20 M = MOD(N,6)
IF( M .EQ. 0 ) GO TO 40
DO 30 I = 1,M
DTEMP = DTEMP + DABS(DX(I))
30 CONTINUE
IF( N .LT. 6 ) GO TO 60
40 MP1 = M + 1
DO 50 I = MP1,N,6
DTEMP = DTEMP + DABS(DX(I)) + DABS(DX(I + 1)) + DABS(DX(I + 2))
* + DABS(DX(I + 3)) + DABS(DX(I + 4)) + DABS(DX(I + 5))
50 CONTINUE
60 DASUM = DTEMP
RETURN
END
SUBROUTINE DAXPY(N,DA,DX,INCX,DY,INCY)
DOUBLE PRECISION DX(1),DY(1),DA
INTEGER I,INCX,INCY,IXIY,M,MP1,N
IF(N.LE.0)RETURN
IF (DA .EQ. 0.0D0) RETURN
IF(INCX.EQ.1.AND.INCY.EQ.1)GO TO 20
IX = 1
IY = 1
IF(INCX.LT.0)IX = (-N+1)*INCX + 1
IF(INCY.LT.0)IY = (-N+1)*INCY + 1
DO 10 I = 1,N
DY(IY) = DY(IY) + DA*DX(IX)
IX = IX + INCX
IY = IY + INCY
10 CONTINUE
RETURN
20 M = MOD(N,4)
IF( M .EQ. 0 ) GO TO 40
DO 30 I = 1,M
DY(I) = DY(I) + DA*DX(I)
30 CONTINUE
IF( N .LT. 4 ) RETURN
40 MP1 = M + 1
DO 50 I = MP1,N,4
DY(I) = DY(I) + DA*DX(I)
DY(I + 1) = DY(I + 1) + DA*DX(I + 1)
DY(I + 2) = DY(I + 2) + DA*DX(I + 2)
DY(I + 3) = DY(I + 3) + DA*DX(I + 3)
50 CONTINUE
RETURN
END
DOUBLE PRECISION FUNCTION DDOT(N,DX,INCX,DY,INCY)
C
C FORMS THE DOT PRODUCT OF TWO VECTORS.
C USES UNROLLED LOOPS FOR INCREMENTS EQUAL TO ONE.
C JACK DONGARRA, LINPACK, 3/11/78.
C
DOUBLE PRECISION DX(1),DY(1),DTEMP
INTEGER I,INCX,INCY,IX,IY,M,MP1,N
C
DDOT = 0.0D0
DTEMP = 0.0D0
IF(N.LE.0)RETURN
IF(INCX.EQ.1.AND.INCY.EQ.1)GO TO 20
C
C CODE FOR UNEQUAL INCREMENTS OR EQUAL INCREMENTS
C NOT EQUAL TO 1
C
IX = 1
IY = 1
IF(INCX.LT.0)IX = (-N+1)*INCX + 1
IF(INCY.LT.0)IY = (-N+1)*INCY + 1
DO 10 I = 1,N
DTEMP = DTEMP + DX(IX)*DY(IY)
IX = IX + INCX
IY = IY + INCY
10 CONTINUE
DDOT = DTEMP
RETURN
C
C CODE FOR BOTH INCREMENTS EQUAL TO 1
C
C
C CLEAN-UP LOOP
C
20 M = MOD(N,5)
IF( M .EQ. 0 ) GO TO 40
DO 30 I = 1,M
DTEMP = DTEMP + DX(I)*DY(I)
30 CONTINUE
IF( N .LT. 5 ) GO TO 60
40 MP1 = M + 1
DO 50 I = MP1,N,5
DTEMP = DTEMP + DX(I)*DY(I) + DX(I + 1)*DY(I + 1) +
* DX(I + 2)*DY(I + 2) + DX(I + 3)*DY(I + 3) + DX(I + 4)*DY(I + 4)
50 CONTINUE
60 DDOT = DTEMP
RETURN
END
SUBROUTINE DGAUS4
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
C+++
C THE FOLLOWING POINTERS HAVE BEEN ADDED TO AND REARRANGED
C TO ALLOW QUICK RE-INITIALIZATION OF ALL PARTIAL DERIVATIVES
C AS IN THE FIRST DO LOOP BELOW.
C (JAN. 9 1984 , DOUGLAS MORGAN )
C+++
COMMON /OFFSET/ ITYPE,ICENT,KATOM,IEORB,IE,IMO,ICHARG,IXC,IYC,IZC,
1 IXX, IYY, IZZ,IXS,IYS,IZS,IRR,IR2,IP,IPSI,IGX,IGY,IGZ,ID2,
+IGXX,IGXY,IGXZ,IGYY,IGYZ,IGZZ,IGXXX,IGXXY,IGXXZ,IGYYY,IGYYX,
+IGYYZ,IGZZZ,IGZZX,IGZZY,IGXYZ,IGXXXX,IGXXXY,IGXXXZ,IGXXYY,
+IGXXZZ,IGXXYZ,IGYYYY,IGYYYX,IGYYYZ,IGYYXZ,IGZZZZ,IGZZZX,
+IGZZZY,IGZZYY,IGZZXY
COMMON CO(400000),IC(400000),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.
CO(IGXXX+J)=0.0
CO(IGXXY+J)=0.0
CO(IGXXZ+J)=0.0
CO(IGYYY+J)=0.0
CO(IGYYX+J)=0.0
CO(IGYYZ+J)=0.0
CO(IGZZZ+J)=0.0
CO(IGZZX+J)=0.0
CO(IGZZY+J)=0.0
CO(IGXYZ+J)=0.
CO(IGXXXX+J)=0.0
CO(IGXXXY+J)=0.0
CO(IGXXXZ+J)=0.0
CO(IGXXYY+J)=0.0
CO(IGXXZZ+J)=0.
CO(IGXXYZ+J)=0.0
CO(IGYYYY+J)=0.0
CO(IGYYYX+J)=0.0
CO(IGYYYZ+J)=0.0
CO(IGYYXZ+J)=0.0
CO(IGZZZZ+J)=0.0
CO(IGZZZX+J)=0.0
CO(IGZZZY+J)=0.0
CO(IGZZYY+J)=0.0
CO(IGZZXY+J)=0.
310 CONTINUE
DO 360 I=1,NPRIMS
K=IC(ICENT+I)
CCOO=-CO(IE+I)*CO(IR2+K)
S=0.D0
IF(CCOO.GT.-170.D0) S=DEXP(CCOO)
IF (S.LT.1.D-25) S = 0.D0
X=CO(IXX+K)
Y=CO(IYY+K)
Z=CO(IZZ+K)
XX=X*X
XY=X*Y
XZ=X*Z
YY=Y*Y
YZ=Y*Z
ZZ=Z*Z
C+++
C THE FOLLOWING ARE S ORBITAL EXPRESSIONS AND SOME OF
C THEIR COMMON SUB-EXPRESSIONS.WHILE THIS CODEING SLOWS
C DOWN THE COMPUTATION OF S ORBITAL PARTIAL DERIVATIVES
C IT CONSIDERABLY SIMPLIFIES AND SPEEDS UP THE COMPUTATION
C OF P AND D PARTIAL DERIVATIVES.(SORRY IF THE EQUATIONS
C SEEM A BIT OBSCURE. JAN. 9 1984 , DOUGLAS MORGAN )
C+++
AM2=-2.0*CO(IE+I)
AA4S=AM2*AM2*S
T1=AM2*AA4S
XY8=T1*XY
XZ8=T1*XZ
YZ8=T1*YZ
XX12=1+AM2*XX
YY12=1+AM2*YY
ZZ12=1+AM2*ZZ
XX32=3+AM2*XX
YY32=3+AM2*YY
ZZ32=3+AM2*ZZ
SX=AM2*X*S
SY=AM2*Y*S
SZ=AM2*Z*S
SXX=AM2*S*XX12
SXY=AA4S*XY
SXZ=AA4S*XZ
SYY=AM2*S*YY12
SYZ=AA4S*YZ
SZZ=AM2*S*ZZ12
SXXX=AA4S*X*XX32
SXXY=AA4S*Y*XX12
SXXZ=AA4S*Z*XX12
SYYY=AA4S*Y*YY32
SYYX=AA4S*X*YY12
SYYZ=AA4S*Z*YY12
SZZZ=AA4S*Z*ZZ32
SZZX=AA4S*X*ZZ12
SZZY=AA4S*Y*ZZ12
SXYZ=XY8*Z
SXXXX=AA4S*(XX32*XX12+AM2*2.0*XX)
SXXXY=XY8*XX32
SXXXZ=XZ8*XX32
SXXYY=AA4S*XX12*YY12
SXXZZ=AA4S*XX12*ZZ12
SXXYZ=YZ8*XX12
SYYYY=AA4S*(YY32*YY12+AM2*2.0*YY)
SYYYX=XY8*YY32
SYYYZ=YZ8*YY32
SYYXZ=XZ8*YY12
SZZZZ=AA4S*(ZZ32*ZZ12+AM2*2.0*ZZ)
SZZZX=XZ8*ZZ32
SZZZY=YZ8*ZZ32
SZZYY=AA4S*ZZ12*YY12
SZZXY=XY8*ZZ12
GO TO (361,362,363,364,365,366,367,368,369,370) IC(ITYPE+I)
C
C PARTIAL DERIVATIVES OF S ORBITALS
C
361 CONTINUE
BF=S
GX=SX
GY=SY
GZ=SZ
GXX=SXX
GXY=SXY
GXZ=SXZ
GYY=SYY
GYZ=SYZ
GZZ=SZZ
GXXX=SXXX
GXXY=SXXY
GXXZ=SXXZ
GYYY=SYYY
GYYX=SYYX
GYYZ=SYYZ
GZZZ=SZZZ
GZZX=SZZX
GZZY=SZZY
GXYZ=SXYZ
GXXXX=SXXXX
GXXXY=SXXXY
GXXXZ=SXXXZ
GXXYY=SXXYY
GXXZZ=SXXZZ
GXXYZ=SXXYZ
GYYYY=SYYYY
GYYYX=SYYYX
GYYYZ=SYYYZ
GYYXZ=SYYXZ
GZZZZ=SZZZZ
GZZZX=SZZZX
GZZZY=SZZZY
GZZYY=SZZYY
GZZXY=SZZXY
GO TO 340
C
C PARTIAL DERIVATIVES OF PX ORBITALS
C
362 CONTINUE
BF=X*S
GX=S+X*SX
GY=X*SY
GZ=X*SZ
GXX=2.0D0*SX+X*SXX
GXY=SY+X*SXY
GXZ=SZ+X*SXZ
GYY=X*SYY
GYZ=X*SYZ
GZZ=X*SZZ
GXXX=3.0D0*SXX+X*SXXX
GXXY=2.0D0*SXY+X*SXXY
GXXZ=2.0D0*SXZ+X*SXXZ
GYYY=X*SYYY
GYYX=SYY+X*SYYX
GYYZ=X*SYYZ
GZZZ=X*SZZZ
GZZX=SZZ+X*SZZX
GZZY=X*SZZY
GXYZ=SYZ+X*SXYZ
GXXXX=4.0*SXXX+X*SXXXX
GXXXY=3.0D0*SXXY+X*SXXXY
GXXXZ=3.0D0*SXXZ+X*SXXXZ
GXXYY=2.0D0*SYYX+X*SXXYY
GXXZZ=2.0D0*SZZX+X*SXXZZ
GXXYZ=2.0D0*SXYZ+X*SXXYZ
GYYYY=X*SYYYY
GYYYX=SYYY+X*SYYYX
GYYYZ=X*SYYYZ
GYYXZ=SYYZ+X*SYYXZ
GZZZZ=X*SZZZZ
GZZZX=SZZZ+X*SZZZX
GZZZY=X*SZZZY
GZZYY=X*SZZYY
GZZXY=SZZY+X*SZZXY
GO TO 340
C
C PARTIAL DERIVATIVES OF PY ORBITALS
C
363 CONTINUE
BF=Y*S
GX=Y*SX
GY=S+Y*SY
GZ=Y*SZ
GXX=Y*SXX
GXY=SX+Y*SXY
GXZ=Y*SXZ
GYY=2.0D0*SY+Y*SYY
GYZ=SZ+Y*SYZ
GZZ=Y*SZZ
GXXX=Y*SXXX
GXXY=SXX+Y*SXXY
GXXZ=Y*SXXZ
GYYY=3.0D0*SYY+Y*SYYY
GYYX=2.0D0*SXY+Y*SYYX
GYYZ=2.0D0*SYZ+Y*SYYZ
GZZZ=Y*SZZZ
GZZX=Y*SZZX
GZZY=SZZ+Y*SZZY
GXYZ=SXZ+Y*SXYZ
GXXXX=Y*SXXXX
GXXXY=SXXX+Y*SXXXY
GXXXZ=Y*SXXXZ
GXXYY=2.0D0*SXXY+Y*SXXYY
GXXZZ=Y*SXXZZ
GXXYZ=SXXZ+Y*SXXYZ
GYYYY=4.0D0*SYYY+Y*SYYYY
GYYYX=3.0D0*SYYX+Y*SYYYX
GYYYZ=3.0D0*SYYZ+Y*SYYYZ
GYYXZ=2.0D0*SXYZ+Y*SYYXZ
GZZZZ=Y*SZZZZ
GZZZX=Y*SZZZX
GZZZY=SZZZ+Y*SZZZY
GZZYY=2.0D0*SZZY+Y*SZZYY
GZZXY=SZZX+Y*SZZXY
GO TO 340
C
C PARTIAL DERIVATIVES OF PZ ORBITALS
C
364 CONTINUE
BF=Z*S
GX=Z*SX
GY=Z*SY
GZ=S+Z*SZ
GXX=Z*SXX
GXY=Z*SXY
GXZ=SX+Z*SXZ
GYY=Z*SYY
GYZ=SY+Z*SYZ
GZZ=2.0D0*SZ+Z*SZZ
GXXX=Z*SXXX
GXXY=Z*SXXY
GXXZ=SXX+Z*SXXZ
GYYY=Z*SYYY
GYYX=Z*SYYX
GYYZ=SYY+Z*SYYZ
GZZZ=3.0D0*SZZ+Z*SZZZ
GZZX=2.0D0*SXZ+Z*SZZX
GZZY=2.0D0*SYZ+Z*SZZY
GXYZ=SXY+Z*SXYZ
GXXXX=Z*SXXXX
GXXXY=Z*SXXXY
GXXXZ=SXXX+Z*SXXXZ
GXXYY=Z*SXXYY
GXXZZ=2.0D0*SXXZ+Z*SXXZZ
GXXYZ=SXXY+Z*SXXYZ
GYYYY=Z*SYYYY
GYYYX=Z*SYYYX
GYYYZ=SYYY+Z*SYYYZ
GYYXZ=SYYX+Z*SYYXZ
GZZZZ=4.0D0*SZZZ+Z*SZZZZ
GZZZX=3.0D0*SZZX+Z*SZZZX
GZZZY=3.0D0*SZZY+Z*SZZZY
GZZYY=2.0D0*SYYZ+Z*SZZYY
GZZXY=2.0D0*SXYZ+Z*SZZXY
GO TO 340
C
C PARTIAL DERIVATIVES OF DXX ORBITALS
C
365 CONTINUE
X2=2.0D0*X
X4=4.0D0*X
BF=XX*S
GX=X2*S+XX*SX
GY=XX*SY
GZ=XX*SZ
GXX=2.0D0*S+X4*SX+XX*SXX
GXY=X2*SY+XX*SXY
GXZ=X2*SZ+XX*SXZ
GYY=XX*SYY
GYZ=XX*SYZ
GZZ=XX*SZZ
GXXX=6.0D0*(SX+X*SXX)+XX*SXXX
GXXY=2.0D0*SY+X4*SXY+XX*SXXY
GXXZ=2.0D0*SZ+X4*SXZ+XX*SXXZ
GYYY=XX*SYYY
GYYX=X2*SYY+XX*SYYX
GYYZ=XX*SYYZ
GZZZ=XX*SZZZ
GZZX=X2*SZZ+XX*SZZX
GZZY=XX*SZZY
GXYZ=X2*SYZ+XX*SXYZ
GXXXX=12.0D0*SXX+8.0D0*X*SXXX+XX*SXXXX
GXXXY=6.0D0*(SXY+X*SXXY)+XX*SXXXY
GXXXZ=6.0D0*(SXZ+X*SXXZ)+XX*SXXXZ
GXXYY=2.0D0*SYY+X4*SYYX+XX*SXXYY
GXXZZ=2.0D0*SZZ+X4*SZZX+XX*SXXZZ
GXXYZ=2.0D0*SYZ+X4*SXYZ+XX*SXXYZ
GYYYY=XX*SYYYY
GYYYX=X2*SYYY+XX*SYYYX
GYYYZ=XX*SYYYZ
GYYXZ=X2*SYYZ+XX*SYYXZ
GZZZZ=XX*SZZZZ
GZZZX=X2*SZZZ+XX*SZZZX
GZZZY=XX*SZZZY
GZZYY=XX*SZZYY
GZZXY=X2*SZZY+XX*SZZXY
GO TO 340
C
C PARTIAL DERIVATIVES OF DYY ORBITALS
C
366 CONTINUE
Y2=2.0D0*Y
Y4=4.0D0*Y
BF=YY*S
GX=YY*SX
GY=Y2*S+YY*SY
GZ=YY*SZ
GXX=YY*SXX
GXY=Y2*SX+YY*SXY
GXZ=YY*SXZ
GYY=2.0D0*S+Y4*SY+YY*SYY
GYZ=Y2*SZ+YY*SYZ
GZZ=YY*SZZ
GXXX=YY*SXXX
GXXY=Y2*SXX+YY*SXXY
GXXZ=YY*SXXZ
GYYY=6.0D0*(SY+Y*SYY)+YY*SYYY
GYYX=2.0D0*SX+Y4*SXY+YY*SYYX
GYYZ=2.0D0*SZ+Y4*SYZ+YY*SYYZ
GZZZ=YY*SZZZ
GZZX=YY*SZZX
GZZY=Y2*SZZ+YY*SZZY
GXYZ=Y2*SXZ+YY*SXYZ