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PROGRAM EXTREME
C
C VERSION 94 - Revision B
C
C EXTREME SEARCHES 3-D MOLECULAR SPACE FOR CRITICAL POINTS OF THE
C FOLLOWING SCALAR FIELDS:
C
C 1) THE ELECTRON DENSITY DISTRIBUTION (RHO).
C 2) THE LAPLACIAN OF THE ELECTRON DENSITY DISTRIBUTION (DEL**2(RHO)).
C 3) THE LAGRANGIAN KINETIC ENERGY DENSITY DISTRIBUTION (KEG).
C 4) THE HAMILTONIAN KINETIC ENERGY DENSITY DISTRIBUTION (KEK).
C 5) THE NUCLEAR POTENTIAL DISTRIBUTION (Vnuc).
C 6) THE POTENTIAL ENERGY DENSITY - TRACE OF THE STRESS TENSOR. (V).
C
C AS INPUT, AN AIMPAC WAVEFUNCTION FILE IS REQUIRED. THE REST OF THE
C INPUT IS SUPPLIED BY THE USER INTERACTIVELY.
C
C BASICALLY, THE CRITICAL POINTS ARE FOUND USING A NEWTON-RAPHSON
C SEARCH, WITH INITIAL GUESSES SUPPLIED BY THE USER, OR AUTOMATICALLY.
C
C EXTREME CAN HANDLE S, P(3), D(6) and F(10) TYPE GAUSSIAN BASIS
C FUNCTIONS.
C
C ORIGINAL EXTREME (SADDLE) DEVELOPED BY VARIOUS MEMBERS OF
C RICHARD BADER'S RESEARCH GROUP - MOST EXTENSIVELY BY KEITH E
C LAIDIG APRIL 1989.
C
C HEAVILY MODIFIED, EXTENDED AND CLEANED UP: ADDITION OF THE FIELDS
C DEL**2(RHO), G, K, NUCLEAR POTENTIAL AND POTENTIAL ENERGY DENSITY.
C INCORPORATION OF AUTOMATED SEARCHING OPTIONS, AND MANY OTHER
C NICETIES.
C TAK 8/94
C
C Questions and Suggestions Should be Directed to:
C R.F.W. Bader: bader@mcmail.cis.mcmaster.ca
C or
C T.A. Keith: keith@babbage.chemistry.mcmaster.ca
C
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
C
CHARACTER*8 ATNAM
CHARACTER*80 JOBTTL,WFNTTL
CHARACTER*4 FWFN, FWLP
PARAMETER(FWFN='.wfn', FWLP='.crt')
CHARACTER*8 BLANK
PARAMETER(BLANK=' ')
CHARACTER*40 WFN,WLP
Parameter(MaxAtm=100,MaxOff=200000,MaxCrt=500)
COMMON CO(MaxOff),IC(MaxOff),NCENT,NMO,NPRIMS
COMMON /ANG/ ANGLE(3,MaxAtm,MaxAtm)
COMMON /OFFSET/ ITYPE,ICENT,IMO,IEORB,IE,ICHARG,IXC,IYC,IZC,
$ IXX, IYY, IZZ,IRR,IR2,IP,IPSI,IGX,IGY,IGZ,IGXX,IGXY,IGXZ,IGYY,
$ IGYZ,IGZZ,IGXXX,IGXXY,IGXXZ,IGXYY,IGXZZ,IGXYZ,IGYYY,IGYYZ,
$ IGYZZ,IGZZZ,IGXXXX,IGXXXY,IGXXXZ,IGXXYY,IGXXZZ,IGXYYY,IGXZZZ,
$ IGXXYZ,IGXYYZ,IGXYZZ,IGYYYY,IGYYYZ,IGYYZZ,IGYZZZ,IGZZZZ,ICofMx
COMMON /STRING/ WFNTTL,JOBTTL,ATNAM(MaxAtm)
COMMON /UNITS/ INPT,IOUT,IWFN,IWLP
COMMON /OPTIONS/ ICut,IPrint,Eps,EpsNuc,Dmp,DmpNuc
DIMENSION JI1(MaxCrt),JI2(MaxCrt),X(MaxCrt),Y(MaxCrt),Z(MaxCrt),
$ XYZ(3),EVSAVE(MaxCrt,3)
DATA Zero/0.d0/,One/1.d0/,Two/2.d0/,Three/3.d0/,Ten/10.0d0/
$ Four/4.d0/,pt5/0.5d0/,degen/1.d-8/
1000 FORMAT(' ENTER THE TITLE OF THIS RUN ')
1010 FORMAT(A80)
1020 FORMAT(' EXTREME ')
1030 Format(' NUCLEAR COORDINATES')
1040 FORMAT(6X,A8,4X,3F15.8)
1050 FORMAT(' WHICH SCALAR FIELD TO ANALYZE: ',/,' ELECTRON',
+' DENSITY, RHO (1)',/,' LAPLACIAN OF RHO, DEL**2(RHO) (2)',/,
+ ' LAGRANGIAN KINETIC ENERGY DENSITY, G (3)',/,' HAMILTONIAN ',
+ 'KINETIC ENERGY DENSITY, K (4)',/,
+ ' NUCLEAR POTENTIAL, Vnuc (5)',/,
+ ' POTENTIAL ENERGY DENSITY, V (6)',/,' Enter (1-6): ', $)
1060 FORMAT(/,' TRY AGAIN ')
1070 FORMAT(' ANALYZING RHO, THE ELECTRON DENSITY')
1080 FORMAT(' ANALYZING DEL**2(RHO), THE LAPLACIAN OF THE ELECTRON',
+' DENSITY')
1090 FORMAT(' ANALYZING G, THE LAGRANGIAN KINETIC ENERGY DENSITY')
1100 FORMAT(' ANALYZING K, THE HAMILTONIAN KINETIC ENERGY DENSITY')
1110 FORMAT(' ANALYZING Vnuc, THE NUCLEAR POTENTIAL FIELD')
1115 FORMAT(' ANALYZING V, THE POTENTIAL ENERGY DENSITY ')
1120 FORMAT(/,' COORDS or NUCLEAR (0), BOND (1), RING (2),',
+ ' CAGE (3), ANGLE (4), POINT (5),',/,
+' MEGA (6), OPTIONS (7), LIST CURRENT CPs (8), STOP (9)',/,
+' Enter (1-9) ',$)
1121 Format(/,' Nuclear Coordinates (1) or Arbitrary',
+' Coordinates (0) ? ',$)
1122 Format(/' Enter Nucleus Number for Nuclear Critical Point',
+' Search ',$)
1130 FORMAT(/,' INPUT STARTING COORDINATES FOR NEWTON-RAPHSON',
$' SEARCH ',/,' ',$)
1140 FORMAT(/,' STARTING COORDINATES FOR NEWTON-RAPHSON SEARCH ',
$ /,1X,3F15.8)
1141 FORMAT(/,' NUCLEUS ',I4,' STARTING COORDINATES FOR',
$' NEWTON-RAPHSON SEARCH ',
$ /,1X,3F15.8)
1150 FORMAT(/,' INPUT NUMBERS OF TWO ATOMS TO SEARCH BETWEEN: ',$)
1160 FORMAT(/,' ONE OR MORE OF THE ATOMS DOES NOT EXIST:',
+ ' INPUT NUMBERS AGAIN ',$)
1170 FORMAT(/,' START HALFWAY BETWEEN ATOMS (1) OR ANOTHER FRACTION',
$' OF DISTANCE (0) ? ',$)
1180 FORMAT(/,' FRACTION (eg. 0.5) OF DISTANCE FROM ATOM ',I4,
$' TO ATOM ', I4,' TO START SEARCH ? ',/,$)
1190 FORMAT(/,' SEARCHING BETWEEN ATOMS ',2I4)
1200 FORMAT(/,' INPUT NUMBERS OF THREE ATOMS TO SEARCH BETWEEN: ',$)
1210 FORMAT(/,' SEARCHING BETWEEN ATOMS ',3I4)
1220 FORMAT(/,' INPUT NUMBERS OF FOUR ATOMS TO SEARCH BETWEEN: ',$)
1230 FORMAT(/,' SEARCHING BETWEEN ATOMS ',4I4)
1240 FORMAT(/,' INPUT COORDINATES FOR PROPERTY EVALUATION ',/,' ')
1250 FORMAT(/,' COORDINATES FOR PROPERTY EVALUATION ',/,' ',3F9.6)
1260 FORMAT(/,' Using Avg of Corresponding Nuclear Coordinates as',
+' Initial Guess,',
+/,' Search: For Nuclear Critical Points (1); Between',
+' Atom Pairs (2);',/,' Between Atom Triads (3);',
+' Between Atom Quads (4); All of the Above (5);',/,
+' or None of the Above (0) ? ',$)
1265 FORMAT(/,' Search Along Whole Line Between Two Atoms (1)',/,
+' Search Another Line (2)',/,
+' None (0)',/,' Enter (0-2) ',$)
1266 Format(/,' Enter Two Atom Numbers and the Number of Starting',
+ ' Points ',$)
1267 Format(/,' Enter Coordinates of One End of Desired Line',
+ /,$)
1268 Format(/,' Enter Coordinates of Other End of ',
+ ' Line and Number of Starting Points',/,$)
1270 FORMAT(/,' Search Over one or all atom-centered spheres ?',
+' (1=yes/0=no) ',$)
1280 FORMAT(/,' What Atom Number ? Type 0 for all atoms ',$)
1290 FORMAT(/,' Input Spherical Grid Search Parameters: ',/,
$' NPhi,NTheta,RadMin,RadMax and NradPt (eg. 6 6 0.5 2.0 10) ',
$ /,$)
1295 FORMAT(' Change Accuracy to be Used in Evaluating',
$' Functions (1)',/,
$' Change Print Options (2)',/,' Change Gradient Threshold',
$' For Calling',
$' a Point a Critical Point (3) ',/,
$' Change Damping Factor for Newton-Raphson Search (4)',/,
$' Finished With Options (0)',/,
$' Enter (0-4) ',$)
1296 FORMAT(' Enter Integer N (Default is 20) to Change the Function',
$/,' Accuracy to 10**(-N) ',$)
1297 FORMAT(' Print Output to Screen ? (1=yes/0=no(default)) ',$)
1298 FORMAT(' Function Accuracy Set to ',1PE16.8)
1299 FORMAT(' Print Option Set to ',I3)
1300 FORMAT(/,' CRITICAL POINTS: ')
1301 FORMAT(' Enter Integer N (Default is 10) to Change the',/,
$' Gradient Threshhold Value to 10**(-N) for Non-Nuclear',/,
$' Critical Points and 10**(-(N-2)) for Nuclear Critical',
$' Points ',$)
1302 FORMAT(' Gradient Threshold Set to ',1PE16.8,
$' for Non-Nuclear',/, ' Critical Points and ',1PE16.8,
$' for Nuclear Critical Points')
1303 FORMAT(' Enter Damping Factor F (Default is 0.25) for',
$' Newton-Raphson Search.',/, ' The Value of F for',
$' Nuclear Searches Will be (F/10.0) ',$)
1304 FORMAT(' Newton-Raphson Damping Factor Set to ',1PE16.8,
$' for Non-Nuclear',/, ' Critical Points and ',1PE16.8,
$' for Nuclear Critical Points')
1310 FORMAT(I4,1X,3(1PE16.8),2A8,2X,'(',I1,',',I2,')')
C
CALL MAKNAME(1,WFN,ILEN,FWFN)
IF (ILEN .EQ. 0) STOP 'usage: extreme wfnfile '
CALL MAKNAME(1,WLP,ILEN,FWLP)
IF (ILEN .EQ. 0) STOP 'usage: extreme wfnfile '
C
OPEN (IWFN,FILE=WFN,status='unknown')
OPEN (IWLP,FILE=WLP,status='unknown')
C
INP=0
C
CALL RDWFN
C
WRITE (IOUT,1010) WFNTTL
WRITE (IOUT,1000)
READ (INPT,1010) JOBTTL
WRITE (IWLP,1020)
WRITE (IWLP,1010) WFNTTL
WRITE (IWLP,1010) JOBTTL
C
Write(IWLP,1030)
DO 10 I = 1,NCENT
WRITE(IWLP,1040) ATNAM(I),CO(IXC+I),CO(IYC+I),CO(IZC+I)
10 CONTINUE
C
20 WRITE(IOUT,1050)
READ(INPT,*)IFUNC
If(IFUNC.lt.1.or.IFUNC.gt.6)Then
WRITE(Iout,1060)
GOTO 20
ENDIF
C
WRITE(IOUT,*)
WRITE(IWLP,*)
IF(IFUNC.EQ.1) WRITE(IWLP,1070)
IF(IFUNC.EQ.2) WRITE(IWLP,1080)
IF(IFUNC.EQ.3) WRITE(IWLP,1090)
IF(IFUNC.EQ.4) WRITE(IWLP,1100)
IF(IFUNC.EQ.5) WRITE(IWLP,1110)
IF(IFUNC.EQ.6) WRITE(IWLP,1115)
IF(IFUNC.EQ.1) WRITE(IOUT,1070)
IF(IFUNC.EQ.2) WRITE(IOUT,1080)
IF(IFUNC.EQ.3) WRITE(IOUT,1090)
IF(IFUNC.EQ.4) WRITE(IOUT,1100)
IF(IFUNC.EQ.5) WRITE(IOUT,1110)
IF(IFUNC.EQ.6) WRITE(IOUT,1115)
WRITE(IOUT,*)
C
30 WRITE (IOUT,1120)
READ (INPT,*) IST
C
IF (IST .EQ. 0) THEN
C
write(iout,1121)
Read(Inpt,*) nucarb
If(nucarb.eq.0)Then
WRITE (IOUT,1130)
READ (INPT,*) XYZ(1),XYZ(2),XYZ(3)
If(Iprint.eq.1)WRITE (IOUT,1140) XYZ(1),XYZ(2),XYZ(3)
WRITE (IOUT,*)
WRITE (IWLP,*)
WRITE (IWLP,1140) XYZ(1),XYZ(2),XYZ(3)
J1 = 0
J2 = 0
Inuc=0
ElseIf(nucarb.eq.1)Then
J2=0
Inuc=1
write(iout,1122)
Read(Inpt,*)J1
XYZ(1)=CO(IXC+J1)
XYZ(2)=CO(IYC+J1)
XYZ(3)=CO(IZC+J1)
If(Iprint.eq.1)WRITE (IOUT,1141) XYZ(1),XYZ(2),XYZ(3)
WRITE (IOUT,*)
WRITE (IWLP,*)
WRITE (IWLP,1141) XYZ(1),XYZ(2),XYZ(3)
Endif
IWHOLE=0
Ifail=0
CALL NEWTON(XYZ,IFAIL,IFUNC,IWHOLE,NITER,Inuc)
If(Ifail.eq.0)Then
Icrit=1
CALL STORE(XYZ,X,Y,Z,J1,J2,ICancl,INP,Ji1,Ji2,NITER)
If(Icancl.eq.0)Then
Call Props(XYZ,IFUNC,ICrit,Iwhole,J1,J2,INP,EVSAVE)
Endif
Endif
Goto 30
C
ELSE IF (IST .EQ. 1) THEN
C
WRITE (IOUT,1150)
40 READ (INPT,*) J1,J2
IF(J1.GT.NCENT.OR.J2.GT.NCENT) THEN
WRITE (IOUT, 1160)
GOTO 40
ENDIF
Write(iout,1170)
Read(inpt,*) IHALF
Fract=pt5
If(IHALF.eq.0)Then
Write(Iout,1180) J1, J2
Read(Inpt,*)Fract
Endif
WRITE (IOUT,1190) J1,J2
WRITE (IWLP,1190) J1,J2
XYZ(1) = CO(IXC+J1)*fract+CO(IXC+J2)*(one-fract)
XYZ(2) = CO(IYC+J1)*fract+CO(IYC+J2)*(one-fract)
XYZ(3) = CO(IZC+J1)*fract+CO(IZC+J2)*(one-fract)
IWHOLE=0
Ifail=0
If(Iprint.eq.1)WRITE (IOUT,1140) XYZ(1),XYZ(2),XYZ(3)
WRITE (IWLP,1140) XYZ(1),XYZ(2),XYZ(3)
CALL NEWTON(XYZ,IFAIL,IFUNC,IWHOLE,NITER,0)
If(Ifail.eq.0)Then
Icrit=1
CALL STORE(XYZ,X,Y,Z,J1,J2,ICancl,INP,Ji1,Ji2,NITER)
If(Icancl.eq.0)Then
Call Props(XYZ,IFUNC,ICrit,Iwhole,J1,J2,INP,EVSAVE)
Endif
Endif
Goto 30
C
ELSE IF (IST .EQ. 2) THEN
C
WRITE (IOUT,1200)
50 READ (INPT,*) J1,J2,J3
IF(J1.GT.NCENT.OR.J2.GT.NCENT.OR.J3.GT.NCENT) THEN
WRITE (IOUT, 1160)
GOTO 50
ENDIF
WRITE (IOUT,1210) J1,J2,J3
WRITE (IWLP,1210) J1,J2,J3
XYZ(1) = (CO(IXC+J1)+CO(IXC+J2)+CO(IXC+J3))/THREE
XYZ(2) = (CO(IYC+J1)+CO(IYC+J2)+CO(IYC+J3))/THREE
XYZ(3) = (CO(IZC+J1)+CO(IZC+J2)+CO(IZC+J3))/THREE
J1=0
J2=0
IWHOLE=0
IFAIL=0
If(Iprint.eq.1)WRITE (IOUT,1140) XYZ(1),XYZ(2),XYZ(3)
WRITE (IWLP,1140) XYZ(1),XYZ(2),XYZ(3)
CALL NEWTON(XYZ,IFAIL,IFUNC,IWHOLE,NITER,0)
If(IFAIL.eq.0)Then
Icrit=1
CALL STORE(XYZ,X,Y,Z,J1,J2,ICancl,INP,Ji1,Ji2,NITER)
If(Icancl.eq.0)Then
Call Props(XYZ,IFUNC,ICrit,Iwhole,J1,J2,INP,EVSAVE)
Endif
Endif
Goto 30
C
ELSE IF (IST .EQ. 3) THEN
C
WRITE (IOUT,1220)
60 READ (INPT,*) J1,J2,J3,J4
IF(J1.GT.NCENT.OR.J2.GT.NCENT.OR.J3.GT.NCENT
$.OR.J4.GT.NCENT) THEN
WRITE (IOUT, 1160)
GOTO 60
ENDIF
WRITE (IOUT,1230) J1,J2,J3,J4
WRITE (IWLP,1230) J1,J2,J3,J4
XYZ(1) = (CO(IXC+J1)+CO(IXC+J2)+CO(IXC+J3)+CO(IXC+J4))/FOUR
XYZ(2) = (CO(IYC+J1)+CO(IYC+J2)+CO(IYC+J3)+CO(IYC+J4))/FOUR
XYZ(3) = (CO(IZC+J1)+CO(IZC+J2)+CO(IZC+J3)+CO(IZC+J4))/FOUR
J1=0
J2=0
IWHOLE=0
IFAIL=0
If(Iprint.eq.1)WRITE (IOUT,1140) XYZ(1),XYZ(2),XYZ(3)
WRITE (IWLP,1140) XYZ(1),XYZ(2),XYZ(3)
CALL NEWTON(XYZ,IFAIL,IFUNC,IWHOLE,NITER,0)
If(IFAIL.eq.0)Then
Icrit=1
CALL STORE(XYZ,X,Y,Z,J1,J2,ICancl,INP,Ji1,Ji2,NITER)
If(Icancl.eq.0)Then
Call Props(XYZ,IFUNC,ICrit,Iwhole,J1,J2,INP,EVSAVE)
Endif
Endif
Goto 30
C
ELSE IF (IST .EQ. 4) THEN
C
CALL ALPHA
GOTO 30
C
ELSE IF (IST .EQ. 5) THEN
C
WRITE (IOUT,1240)
READ (INPT,*) (XYZ(II),II=1,3)
IF(IPRINT.eq.1)WRITE (IOUT,1250) (XYZ(II),II=1,3)
WRITE (IWLP,1250) (XYZ(II),II=1,3)
IWHOLE=0
Icrit=0
J1=0
J2=0
Call Props(XYZ,IFUNC,ICrit,Iwhole,J1,J2,INP,EVSAVE)
GOTO 30
C
ELSEIF (IST.EQ.6)Then
C
71 WRITE(IOUT,1260)
READ(INPT,*) IWHOLE
C
If(Iwhole.eq.1.or.Iwhole.eq.5)Then
Do 75 IAtom=1,Ncent
XYZ(1) = CO(IXC+Iatom)
XYZ(2) = CO(IYC+Iatom)
XYZ(3) = CO(IZC+Iatom)
Ifail=0
J1=Iatom
J2=0
If(Iprint.eq.1)WRITE (IOUT,1140) XYZ(1),XYZ(2),XYZ(3)
If(Iprint.eq.1)WRITE (IWLP,1140) XYZ(1),XYZ(2),XYZ(3)
CALL NEWTON(XYZ,IFAIL,IFUNC,IWHOLE,NITER,1)
If(IFAIL.eq.0)Then
Icrit=1
CALL STORE(XYZ,X,Y,Z,J1,J2,ICancl,INP,Ji1,Ji2,NITER)
If(Icancl.eq.0)Then
Call Props(XYZ,IFUNC,ICrit,Iwhole,J1,J2,INP,EVSAVE)
Endif
Endif
75 Continue
If(Iwhole.eq.1)Goto 71
Endif
C
If(Iwhole.eq.2.or.Iwhole.eq.5)Then
Do 80 IAtom=1,Ncent
Do 90 Katom=1,Iatom-1
J1 = IATOM
J2 = KATOM
WRITE (IWLP,1190) J1,J2
XYZ(1) = (CO(IXC+J1)+CO(IXC+J2))/TWO
XYZ(2) = (CO(IYC+J1)+CO(IYC+J2))/TWO
XYZ(3) = (CO(IZC+J1)+CO(IZC+J2))/TWO
Ifail=0
If(Iprint.eq.1)WRITE (IOUT,1140) XYZ(1),XYZ(2),XYZ(3)
If(Iprint.eq.1)WRITE (IWLP,1140) XYZ(1),XYZ(2),XYZ(3)
CALL NEWTON(XYZ,IFAIL,IFUNC,IWHOLE,NITER,0)
If(IFAIL.eq.0)Then
Icrit=1
CALL STORE(XYZ,X,Y,Z,J1,J2,ICancl,INP,Ji1,Ji2,NITER)
If(Icancl.eq.0)Then
Call Props(XYZ,IFUNC,ICrit,Iwhole,J1,J2,INP,EVSAVE)
Endif
Endif
90 Continue
80 Continue
If(Iwhole.eq.2)Goto 71
Endif
C
If(IWhole.eq.3.or.Iwhole.eq.5)Then
Do 100 IAtom=1,Ncent
Do 110 Jatom=1,Iatom-1
Do 120 Katom=1,Jatom-1
J1 = Iatom
J2 = Jatom
J3 = Katom
WRITE (IWLP,1210) J1,J2,J3
XYZ(1) = (CO(IXC+J1)+CO(IXC+J2)+CO(IXC+J3))/THREE
XYZ(2) = (CO(IYC+J1)+CO(IYC+J2)+CO(IYC+J3))/THREE
XYZ(3) = (CO(IZC+J1)+CO(IZC+J2)+CO(IZC+J3))/THREE
J1=0
J2=0
Ifail=0
If(Iprint.eq.1)WRITE (IOUT,1140) XYZ(1),XYZ(2),XYZ(3)
If(Iprint.eq.1)WRITE (IWLP,1140) XYZ(1),XYZ(2),XYZ(3)
CALL NEWTON(XYZ,IFAIL,IFUNC,IWHOLE,NITER,0)
If(IFAIL.eq.0)Then
Icrit=1
CALL STORE(XYZ,X,Y,Z,J1,J2,ICancl,INP,Ji1,Ji2,NITER)
If(Icancl.eq.0)Then
Call Props(XYZ,IFUNC,ICrit,Iwhole,J1,J2,INP,EVSAVE)
Endif
Endif
120 Continue
110 Continue
100 Continue
If(Iwhole.eq.3)Goto 71
Endif
C
If(Iwhole.eq.4.or.iwhole.eq.5)Then
Do 130 IAtom=1,Ncent
Do 140 Jatom=1,Iatom-1
Do 150 Katom=1,Jatom-1
Do 160 Latom=1,Katom-1
J1 = Iatom
J2 = Jatom
J3 = Katom
J4 = Latom
WRITE (IWLP,1230) J1,J2,J3,J4
XYZ(1) = (CO(IXC+J1)+CO(IXC+J2)+CO(IXC+J3)+CO(IXC+J4))/FOUR
XYZ(2) = (CO(IYC+J1)+CO(IYC+J2)+CO(IYC+J3)+CO(IYC+J4))/FOUR
XYZ(3) = (CO(IZC+J1)+CO(IZC+J2)+CO(IZC+J3)+CO(IYC+J4))/FOUR
J1=0
J2=0
Ifail=0
If(Iprint.eq.1)WRITE (IOUT,1140) XYZ(1),XYZ(2),XYZ(3)
If(Iprint.eq.1)WRITE (IWLP,1140) XYZ(1),XYZ(2),XYZ(3)
CALL NEWTON(XYZ,IFAIL,IFUNC,IWHOLE,NITER,0)
If(IFAIL.eq.0)Then
Icrit=1
CALL STORE(XYZ,X,Y,Z,J1,J2,ICancl,INP,Ji1,Ji2,NITER)
If(Icancl.eq.0)Then
Call Props(XYZ,IFUNC,ICrit,Iwhole,J1,J2,INP,EVSAVE)
Endif
Endif
160 Continue
150 Continue
140 Continue
130 Continue
If(Iwhole.eq.4)Goto 71
Endif
C
72 Write(Iout,1265)
Read(Inpt,*) ILine
Iwhole=6
If(Iline.eq.1.or.iline.eq.2)Then
If(ILine.eq.1)Then
Write(iout,1266)
Read(Inpt,*) J1,J2,Npts
Dist=dsqrt((CO(IXC+J1)-CO(IXC+J2))**2+
$(CO(IYC+J1)-CO(IYC+J2))**2+
$(CO(IZC+J1)-CO(IZC+J2))**2)
Unitx = (CO(IXC+J2)-CO(IXC+J1))/Dist
Unity = (CO(IYC+J2)-CO(IYC+J1))/Dist
Unitz = (CO(IZC+J2)-CO(IZC+J1))/Dist
X0=CO(IXC+J1)
Y0=CO(IYC+J1)
Z0=CO(IZC+J1)
ElseIf(Iline.eq.2)Then
Write(Iout,1267)
Read(Inpt,*) X1,Y1,Z1
Write(Iout,1268)
Read(Inpt,*) X2,Y2,Z2,NPts
Dist=Dsqrt((X2-X1)**2+(Y2-Y1)**2+(Z2-Z1)**2)
Unitx=(X2-X1)/Dist
Unity=(Y2-Y1)/Dist
Unitz=(Z2-Z1)/Dist
X0=X1
Y0=Y1
Z0=Z1
Endif
Dinc=Dist/NPts
Do 162 I=1,Npts
XYZ(1)= X0 + I*Dinc*UNITX
XYZ(2)= Y0 + I*Dinc*UNITY
XYZ(3)= Z0 + I*Dinc*UNITZ
J1=0
J2=0
Ifail=0
If(Iprint.eq.1)WRITE (IOUT,1140) XYZ(1),XYZ(2),XYZ(3)
If(Iprint.eq.1)WRITE (IWLP,1140) XYZ(1),XYZ(2),XYZ(3)
CALL NEWTON(XYZ,IFAIL,IFUNC,IWHOLE,NITER,0)
If(IFAIL.eq.0)Then
Icrit=1
CALL STORE(XYZ,X,Y,Z,J1,J2,ICancl,INP,Ji1,Ji2,NITER)
If(Icancl.eq.0)Then
Call Props(XYZ,IFUNC,ICrit,Iwhole,J1,J2,INP,EVSAVE)
Endif
Endif
162 Continue
Goto 72
Endif
C
73 Write(IOUT,1270)
READ(INPT,*) Isphere
If(ISphere.ne.0)Then
Iwhole=7
Pi=Dacos(-one)
Write(Iout,1280)
Read(inpt,*)Iall
Write(Iout,1290)
Read(inpt,*)Iphi,ITheta,RadMin,Radmax,Nrad
If(iall.ne.0)Then
iatom=iall
natoms=1
Else
iatom=1
natoms=ncent
Endif
Phinc=Two*pi/Iphi
HPhinc=Pt5*Phinc
Thinc=Two*pi/ITheta
HThinc=Pt5*Thinc
Radinc=Radmax/Nrad
Do 170 jatom=1,natoms
Do 180 I=1,Iphi
Phi=Phinc*I-HPhinc
Do 190 J=1,Itheta
Theta=THinc*J-HThinc
unitx=dsin(theta)*dcos(phi)
unity=dsin(theta)*dsin(phi)
unitz=dcos(theta)
Do 200 K=1,Nrad
XYZ(1)=CO(IXC+jatom+iatom-1)+(RadMin+RADINC*K)*UNITX
XYZ(2)=CO(IYC+jatom+iatom-1)+(RadMin+RADINC*K)*UNITY
XYZ(3)=CO(IZC+jatom+iatom-1)+(RadMin+RADINC*K)*UNITZ
J1=0
J2=0
Ifail=0
CALL NEWTON(XYZ,IFAIL,IFUNC,IWHOLE,NITER,0)
If(IFAIL.eq.0)Then
Icrit=1
CALL STORE(XYZ,X,Y,Z,J1,J2,ICancl,INP,Ji1,Ji2,NITER)
If(Icancl.eq.0)Then
Call Props(XYZ,IFUNC,ICrit,Iwhole,J1,J2,INP,EVSAVE)
Endif
Endif
200 Continue
190 Continue
180 Continue
170 Continue
Goto 73
Endif
Goto 30
C
ELSEIF(IST.EQ.7)Then
C
220 Write(iout,*)
Write(iout,1295)
Read(inpt,*) Iopt
If(Iopt.eq.1)Then
Write(Iwlp,*)
Write(iout,*)
Write(iout,1296)
Read(inpt,*)ICut
Cut=Ten**(-Icut)
Write(iwlp,1298)cut
Goto 220
ElseIf(Iopt.eq.2)Then
Write(Iwlp,*)
Write(iout,*)
Write(iout,1297)
Read(Inpt,*) IPrint
Write(iwlp,1299)IPrint
Goto 220
ElseIf(Iopt.eq.3)Then
Write(Iwlp,*)
Write(iout,*)
Write(iout,1301)
Read(Inpt,*) Ieps
eps=Ten**(-ieps)
iepnuc=ieps-2
epsnuc=Ten**(-iepnuc)
Write(iwlp,1302)eps,epsnuc
Goto 220
ElseIf(Iopt.eq.4)Then
Write(Iwlp,*)
Write(iout,*)
Write(iout,1303)
Read(Inpt,*) Dmp
DmpNuc=Dmp/Ten
Write(iwlp,1304)Dmp,DmpNuc
Goto 220
Endif
Write(iout,*)
Goto 30
C
ELSE IF ((IST .EQ. 8).or.(Ist.eq.9)) THEN
C
WRITE (IOUT,1300)
If(IST.eq.9)WRITE (IWLP,1300)
DO 210 I = 1,INP
ev1=evsave(i,1)
ev2=evsave(i,2)
ev3=evsave(i,3)
aev1=dabs(ev1)
aev2=dabs(ev2)
aev3=dabs(ev3)
ineg=0
ipos=0
If(ev1.lt.zero.and.aev1.gt.degen)ineg=ineg+1
If(ev2.lt.zero.and.aev2.gt.degen)ineg=ineg+1
If(ev3.lt.zero.and.aev3.gt.degen)ineg=ineg+1
If(ev1.gt.zero.and.aev1.gt.degen)ipos=ipos+1
If(ev2.gt.zero.and.aev2.gt.degen)ipos=ipos+1
If(ev3.gt.zero.and.aev3.gt.degen)ipos=ipos+1
irank=ineg+ipos
isig=ipos-ineg
IF(JI1(I).NE.0.AND.JI2(I).NE.0) THEN
WRITE (IOUT,1310) I,X(I),Y(I),Z(I),ATNAM(JI1(I)),
$ ATNAM(JI2(I)),irank,isig
If(Ist.eq.9)WRITE (IWLP,1310) I,X(I),Y(I),Z(I),ATNAM(JI1(I)),
$ ATNAM(JI2(I)),irank,isig
ELSEIF(JI1(I).NE.0.AND.JI2(I).EQ.0) THEN
WRITE (IOUT,1310) I,X(I),Y(I),Z(I),ATNAM(JI1(I)),
$ BLANK,irank,isig
If(Ist.eq.9)WRITE (IWLP,1310) I,X(I),Y(I),Z(I),ATNAM(JI1(I)),
$ BLANK,irank,isig
ELSE
WRITE (IOUT,1310) I,X(I),Y(I),Z(I),BLANK,BLANK,irank,isig
If(Ist.eq.9)WRITE (IWLP,1310) I,X(I),Y(I),Z(I),BLANK,BLANK,
$ irank,isig
ENDIF
210 CONTINUE
If(Ist.eq.8)GOTO 30
C
STOP ' EXTREME IS DONE '
C
ELSE
WRITE (IOUT,1100)
GOTO 30
END IF
C
END
SUBROUTINE ALPHA
C
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
C
Parameter (MaxOff=200000,MaxAtm=100)
COMMON CO(MaxOff),IC(MaxOff),NCENT,NMO,NPRIMS
COMMON /ANG/ ANGLE(3,MaxAtm,MaxAtm)
COMMON /OFFSET/ ITYPE,ICENT,IMO,IEORB,IE,ICHARG,IXC,IYC,IZC,
$ IXX, IYY, IZZ,IRR,IR2,IP,IPSI,IGX,IGY,IGZ,IGXX,IGXY,IGXZ,IGYY,
$ IGYZ,IGZZ,IGXXX,IGXXY,IGXXZ,IGXYY,IGXZZ,IGXYZ,IGYYY,IGYYZ,
$ IGYZZ,IGZZZ,IGXXXX,IGXXXY,IGXXXZ,IGXXYY,IGXXZZ,IGXYYY,IGXZZZ,
$ IGXXYZ,IGXYYZ,IGXYZZ,IGYYYY,IGYYYZ,IGYYZZ,IGYZZZ,IGZZZZ,ICOFMx
COMMON /UNITS/ INPT, IOUT, IWFN, IWLP
Save One,ThSxty
Data One/1.d0/,ThSxty/3.6d2/
1000 FORMAT(' HERE IS A LIST OF BOND PATHS THAT HAVE BEEN TRACED ')
1010 FORMAT(/,' INPUT ATOMS FOR WHICH ANGLE IS DESIRED (EG.1,2,3) ',$)
1020 FORMAT(/,' BOND PATH ANGLE = ',F8.4)
1030 FORMAT(/,' GEOMETRIC BOND ANGLE = ',F8.4)
1040 FORMAT(/,' DEVIATION OF FIRST BOND PATH VECTOR FROM FIRST',
+ ' GEOMETRIC BOND VECTOR ',F8.4)
1050 FORMAT(/,' DEVIATION OF SECOND BOND PATH VECTOR FROM SECOND',
+ ' GEOMETRIC BOND VECTOR ',F8.4)
1060 FORMAT(/,' GEOMETRIC BOND ANGLE MINUS BOND PATH ANGLE ',F8.4)
1070 FORMAT(/,' WOULD YOU LIKE TO DO ANOTHER COMPARISION ? (0/1) ',$)
1080 FORMAT(/,' COMPARISION FOR ATOMS ',3I4)
C
Pi=DaCos(-One)
Degree=thsxty/(Two*Pi)
C
100 WRITE (IOUT,1010)
READ (INPT,*) I,J,K
WRITE (IOUT,1080) I,J,K
WRITE (IWLP,1080) I,J,K
C
C GET BOND PATH ANGLE
C
S = ANGLE(1,J,K)*ANGLE(1,J,I) +
+ ANGLE(2,J,K)*ANGLE(2,J,I) +
+ ANGLE(3,J,K)*ANGLE(3,J,I)
BANGLE = (DACOS(S))*Degree
WRITE (IOUT,1020) BANGLE
WRITE (IWLP,1020) BANGLE
C
C USE UNIT VECTORS ALONG THE BONDS TO CALCULATE
C GEOMETRIC BOND ANGLE
C
C1 = CO(IXC+I) - CO(IXC+J)
D1 = CO(IXC+K) - CO(IXC+J)
C2 = CO(IYC+I) - CO(IYC+J)
D2 = CO(IYC+K) - CO(IYC+J)
C3 = CO(IZC+I) - CO(IZC+J)
D3 = CO(IZC+K) - CO(IZC+J)
S1 = SQRT(C1**2 + C2**2 + C3**2)
S2 = SQRT(D1**2 + D2**2 + D3**2)
C1 = C1/S1
C2 = C2/S1
C3 = C3/S1
D1 = D1/S2
D2 = D2/S2
D3 = D3/S2
C
C GET ANGLES BETWEEN BOND PATHS AND BOND DIRECTIONS
C
S1 = ANGLE(1,J,I)*C1 + ANGLE(2,J,I)*C2 + ANGLE(3,J,I)*C3
S2 = ANGLE(1,J,K)*D1 + ANGLE(2,J,K)*D2 + ANGLE(3,J,K)*D3
S3 = C1*D1 + C2*D2 + C3*D3
ANGLE1 = (DACOS(S1))*Degree
ANGLE2 = (DACOS(S2))*Degree
ANGLE3 = (DACOS(S3))*Degree
WRITE (IOUT,1030) ANGLE3
WRITE (IWLP,1030) ANGLE3
WRITE (IOUT,1040) ANGLE1
WRITE (IWLP,1040) ANGLE1
WRITE (IOUT,1050) ANGLE2
WRITE (IWLP,1050) ANGLE2
C
C DETERMINE THE DIFFERENCE BETWEEN THE BOND PATH ANGLE AND THE
C GEOMETRIC BOND ANGLE
C
DANGLE = ANGLE3 - BANGLE
WRITE (IOUT,1060) DANGLE
WRITE (IWLP,1060) DANGLE
C
WRITE (IOUT,1070)
READ (INPT,*) IGO
IF (IGO .EQ. 1) GOTO 100
C
RETURN
C
C FORMATS
C
END
Subroutine AZero
C
Implicit Double Precision (A-H,O-Z)
C
Common /AFG/ A0,AX,AY,AZ,AXX,AXY,AXZ,AYY,AYZ,AZZ,AXXX,
$ AXXY,AXXZ,AXYY,AXZZ,AXYZ,AYYY,AYYZ,AYZZ,AZZZ,AXXXX,AXXXY,
$ AXXXZ,AXXYY,AXXZZ,AXYYY,AXZZZ,AXXYZ,AXYYZ,AXYZZ,AYYYY,
$ AYYYZ,AYYZZ,AYZZZ,AZZZZ,F0,FX,FY,FZ,FXX,FXY,FXZ,FYY,FYZ,
$ FZZ,FXXX,FXXY,FXXZ,FXYY,FXZZ,FXYZ,FYYY,FYYZ,FYZZ,FZZZ,
$ FXXXX,FXXXY,FXXXZ,FXXYY,FXXZZ,FXYYY,FXZZZ,FXXYZ,FXYYZ,
$ FXYZZ,FYYYY,FYYYZ,FYYZZ,FYZZZ,FZZZZ,G0,GX,GY,GZ,GXX,GXY,
$ GXZ,GYY,GYZ,GZZ,GXXX,GXXY,GXXZ,GXYY,GXZZ,GXYZ,GYYY,GYYZ,
$ GYZZ,GZZZ,GXXXX,GXXXY,GXXXZ,GXXYY,GXXZZ,GXYYY,GXZZZ,
$ GXXYZ,GXYYZ,GXYZZ,GYYYY,GYYYZ,GYYZZ,GYZZZ,GZZZZ
Save Zero
Data Zero/0.0d0/
C
A0=Zero
AX=Zero
AY=Zero
AZ=Zero
AXX=Zero
AXY=Zero
AXZ=Zero
AYY=Zero
AYZ=Zero
AZZ=Zero
AXXX=Zero
AXXY=Zero
AXXZ=Zero
AXYY=Zero
AXZZ=Zero
AXYZ=Zero
AYYY=Zero
AYYZ=Zero
AYZZ=Zero
AZZZ=Zero
AXXXX=Zero
AXXXY=Zero
AXXXZ=Zero
AXXYY=Zero
AXXZZ=Zero
AXYYY=Zero
AXZZZ=Zero
AXXYZ=Zero
AXYYZ=Zero
AXYZZ=Zero
Ayyyy=Zero
Ayyyz=Zero
Ayyzz=Zero
Ayzzz=Zero
Azzzz=Zero
C
Return
End
BLOCK DATA
C
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
C
COMMON /C2/ EPSD,AB(9,9),AM(9,10)
COMMON /UNITS/ INPT,IOUT,IWFN,IWLP
COMMON /OPTIONS/ ICUT,IPrint,Eps,EpsNuc,Dmp,DmpNuc
DATA INPT /5/, IOUT /6/, IWFN /10/, IWLP /12/, ICUT /20/,
$IPrint/0/,Eps/1.d-10/,EpsNuc/1.d-8/,Dmp/0.25d0/,DmpNuc/0.025d0/
DATA AB/1.D0,1.5D0,1.9166666666667D0,2.2916666666667D0,
*2.6402777777778D0,
*2.9701388888889D0,3.2857308201058D0,3.5899553571428D0,
*3.8848233575837D0,0.D0,
*-.5D0,-1.3333333333333D0,-2.4583333333333D0,-3.8527777777778D0,
*-5.5020833333333D0,-7.3956349206348D0,-9.5252066798940D0,
*-11.884150683421D0,0D0,0D0,.4166666666667D0,1.5416666666667D0,
*3.6333333333333D0,6.9319444444444D0,11.6658234126982D0,
*18.054538690476D0,26.310842702821D0,0D0,0D0,0D0,-.375D0,
*-1.7694444444444D0,-5.0680555555556D0,-11.379894179894D0,
*-22.027752976190D0,-38.540361000881D0,0D0,0D0,0D0,0D0,
*.3486111111111D0,1.9979166666667D0,6.7317956349205D0,
*17.379654431217D0,38.020414462081D0,0D0,0D0,0D0,0D0,0D0,
*-.3298611111111D0,-2.2234126984127D0,-8.6121279761903D0,
*-25.124736000882D0,0D0,0D0,0D0,0D0,0D0,0D0,.3155919312169D0,
*2.4451636904761D0,10.701467702822D0,0D0,0D0,0D0,0D0,0D0,0D0,0D0,
*-.3042245370370D0,-2.6631685405644D0,0D0,0D0,0D0,0D0,0D0,0D0,0D0,
*0D0,.2948680004409D0/
DATA AM/.5D0,.4166666666667D0,.375D0,.3486111111111D0,
*.3298611111111D0,.3155919312169D0,.3042245370370D0,
*.2948680004409D0,.2869754464286D0,.5D0,.6666666666667D0,
*.7916666666667D0,.8972222222222D0,.9909722222222D0,
*1.0765873015873D0,1.1561590608466D0,1.2310113536155D0,
*1.3020443397266D0,0D0,-.0833333333333D0,-.2083333333333D0,
*-.3666666666667D0,-.5541666666667D0,-.7682043650794D0,
*-1.0069196428571D0,-1.2689026675485D0,-1.55303461199292D0,0D0,0D0,
*.0416666666667D0,.1472222222222D0,.3347222222222D0,
*.6201058201058D0,1.0179646164021D0,1.5419306657848D0,
*2.2049052028218D0,0D0,0D0,0D0,-.0263888888889D0,-.1201388888889D0,
*-.3341765873016D0,-.7320353835979D0,
*-1.3869929453262D0,-2.3814547508818D0,0D0,0D0,0D0,0D0,.01875D0,
*.1043650793651D0,.3430803571429D0,.8670464065255D0,
*1.8615082120811D0,0D0,0D0,0D0,0D0,0D0,
*-.0142691798942D0,-.0938409391534D0,-.3558239638448D0,
*-1.0187985008818D0,0D0,0D0,0D0,0D0,0D0,0D0,
*.0113673941799D0,.0862196869489D0,.3703516313933D0,
*0D0,0D0,0D0,0D0,0D0,0D0,0D0,-.0093565365961D0,-.0803895227072D0,
*0D0,0D0,0D0,0D0,0D0,0D0,0D0,0D0,.0078925540124D0/
C
END
SUBROUTINE BOND(X,Y,Z,BL,NCAL,PN,IFunc,Iwhole)
C
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
C
Parameter(MaxOff=200000,MaxAtm=100,MaxStp=141,MinStp=6)
COMMON CO(MaxOff),IC(MaxOff),NCENT,NMO,NPRIMS
COMMON /DIST/ BANGLE(6),RMIN,RMAX,MINR
COMMON /OFFSET/ ITYPE,ICENT,IMO,IEORB,IE,ICHARG,IXC,IYC,IZC,
$ IXX, IYY, IZZ,IRR,IR2,IP,IPSI,IGX,IGY,IGZ,IGXX,IGXY,IGXZ,IGYY,
$ IGYZ,IGZZ,IGXXX,IGXXY,IGXXZ,IGXYY,IGXZZ,IGXYZ,IGYYY,IGYYZ,
$ IGYZZ,IGZZZ,IGXXXX,IGXXXY,IGXXXZ,IGXXYY,IGXXZZ,IGXYYY,IGXZZZ,
$ IGXXYZ,IGXYYZ,IGXYZZ,IGYYYY,IGYYYZ,IGYYZZ,IGYZZZ,IGZZZZ,ICofMx
Common /What/ IWhat
DIMENSION R1(3,MaxStp),PN(4),PR(3,MaxStp),H(3,3),SG(3,3),
$ PPN(3),GRHO(3),tmpxyz(3)
Save Zero,dxyz,pt15,fifty,pt2,one,two,three,fvhund,
$ pt01,pt001,small
Data Zero/0.0d0/,dxyz/1.d-3/,pt15/0.15d0/,fifty/50.0d0/,
$ pt2/0.2d0/,One/1.0d0/,Two/2.0d0/,Three/3.0d0/,
$ fvhund/500.0d0/,pt01/0.01d0/,pt001/0.001d0/,small/1.d-9/,
$ Hund/1.d2/
C
Iwhat=0
Pi=Dacos(-one)
BL = Zero
NCAL = 0
R1(1,1) = X
R1(2,1) = Y
R1(3,1) = Z
tmpxyz(1)=R1(1,1)
tmpxyz(2)=R1(2,1)
tmpxyz(3)=R1(3,1)
CALL GRDRHO(0,tmpxyz,RHO,GRHO,GRAD,H,SG)
PR(1,1)=GRHO(1)
PR(2,1)=GRHO(2)
PR(3,1)=GRHO(3)
NCAL = NCAL+1
C
110 NN = INT((RMIN-Pt15)*Fifty)
IF (NN.LT.MinStp) NN = MinStp
IF (NN.GT.(Maxstp-1)) NN = MaxStp-1
DS = (RMIN-Pt15)/DFLOAT(NN)
CALL DES(R1,PR,DS,NN)
NCAL = NCAL+NN+NN
BL = BL+DFLOAT(NN)*DS
DO 100 I = 1,3
R1(I,1) = R1(I,NN+1)
PR(I,1) = PR(I,NN+1)
100 CONTINUE
IF (RMIN.GT.Pt2) GOTO 110
PPN(1) = CO(IXC+MINR)
PPN(2) = CO(IYC+MINR)
PPN(3) = CO(IZC+MINR)
BL = BL+RMIN+DXYZ
IFAIL = 1
CALL NEWTON(PPN,IFAIL,IFUNC,Iwhole,NITER,1)
PN(1) = PPN(1)
PN(2) = PPN(2)
PN(3) = PPN(3)
PN(4) = RMIN
130 GR = DSQRT((PN(1)-R1(1,1))**2+(PN(2)-R1(2,1))**2+
+ (PN(3)-R1(3,1))**2)
IF (GR .GT. pt01) THEN
NN = INT((GR-dxyz)*fvhund)
IF (NN.LT.minstp) NN = minstp
IF (NN.GT.(maxstp-1)) NN = MaxStp-1
DS = (GR-dxyz)/DFLOAT(NN)
CALL DES(R1,PR,DS,NN)
NCAL = NCAL+NN+NN
DO 120 I = 1,3
R1(I,1) = R1(I,NN+1)
PR(I,1) = PR(I,NN+1)
120 CONTINUE
GOTO 130
END IF
C
BANGLE(4) = one
BANGLE(5) = DACOS(BANGLE(3))
IF (DABS(BANGLE(1)) .LT. Small) THEN
BANGLE(6) = Pi/Two
IF (BANGLE(2).LT.Zero) BANGLE(6) = Three*BANGLE(6)
ELSE
BANGLE(6) = DATAN(BANGLE(2)/BANGLE(1))
ENDIF
IF (BANGLE(1).LT.Zero) BANGLE(6) = BANGLE(6)+Pi
IF(BANGLE(1) .GE. Zero .AND. BANGLE(2) .LT. Zero) BANGLE(6)=
1 BANGLE(6)+Two*Pi
C
RETURN
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