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SUBROUTINE DRCOUT(XYZ3,GEO3,VEL3,NVAR,TIME,ESCF3,EKIN3,
1GTOT3,ETOT3,XTOT3,ILOOP,CHARGE,FRACT,TEXT1,TEXT2,II,JLOOP)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
CHARACTER TEXT1*3,TEXT2*2
DIMENSION XYZ3(3,NVAR), VEL3(3,NVAR), ESCF3(3), EKIN3(3)
DIMENSION XYZ(3,NUMATM), VEL(3,NUMATM), CHARGE(NUMATM),
1 GEO3(3,NUMATM), ETOT3(3), GTOT3(3), XTOT3(3)
*************************************************************
* *
* DRCOUT PRINTS THE GEOMETRY, ETC. FOR A DRC AT A *
* POSITION DETERMINED BY FRACT. *
* ON INPUT XYZ3 = QUADRATIC EXPRESSION FOR THE GEOMETRY *
* VEL3 = QUADRATIC EXPRESSION FOR THE VELOCITY *
* ESCF3 = QUADRATIC EXPRESSION FOR THE P.E. *
* EKIN3 = QUADRATIC EXPRESSION FOR THE K.E. *
* *
*************************************************************
COMMON /KEYWRD/ KEYWRD
COMMON /GEOKST/ NATOMS,LABELS(NUMATM),
1 NA(NUMATM),NB(NUMATM),NC(NUMATM)
COMMON /ELEMTS/ ELEMNT(107)
COMMON /GEOVAR/ IIVAR, LOC(2,MAXPAR), IDUMY, XPARAM(MAXPAR)
COMMON /TITLES/ KOMENT,TITLE
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
2 NCLOSE,NOPEN,NDUMY,XRACT
COMMON /NUMCAL/ NUMCAL
DIMENSION IEL1(3), GG(3)
CHARACTER KEYWRD*241,KOMENT*81,TITLE*81, ALPHA*2, ELEMNT*2
SAVE PRTKEY, PRTKOM, PRTITL, I, DRC
INTEGER PRTKOM, PRTITL, PRTKEY
LOGICAL LARGE, DRC
DATA ICALCN/0/
IF (ICALCN.NE.NUMCAL) THEN
ICALCN=NUMCAL
IF( INDEX(KEYWRD,'RESTART').EQ.0.OR.INDEX(KEYWRD,'IRC=').NE.0)
1THEN
JLOOP=0
ENDIF
DO 10 I=80,1,-1
10 IF(KEYWRD(I:I).NE.' ')GOTO 20
I=1
20 PRTKEY=I
DO 30 I=80,1,-1
30 IF(KOMENT(I:I).NE.' ')GOTO 40
I=1
40 PRTKOM=I
DO 50 I=80,1,-1
50 IF(TITLE(I:I).NE.' ')GOTO 60
I=1
60 PRTITL=I
DRC=(INDEX(KEYWRD,'DRC').NE.0)
I=INDEX(KEYWRD,'LARGE')
IPRINT=10000
IF(I.NE.0)THEN
IPRINT=1
I=I+5
LARGE=(KEYWRD(I:I).EQ.' '.OR.KEYWRD(I+1:I+1).EQ.'-')
IF(KEYWRD(I:I).EQ.'=') IPRINT=ABS(READA(KEYWRD,I))
ENDIF
ENDIF
IF(JLOOP.EQ.0.OR.(JLOOP/IPRINT)*IPRINT.EQ.JLOOP) THEN
IF(DRC) THEN
WRITE(6,'(//,'' FEMTOSECONDS POINT POTENTIAL +''
1,'' KINETIC = TOTAL ERROR REF% MOVEMENT'')')
ELSE
WRITE(6,'(//,'' POINT POTENTIAL + ''
1,''ENERGY LOST = TOTAL ERROR REF% MOVEMENT'')')
ENDIF
ENDIF
JLOOP=JLOOP+1
C# FRACT=0.D0
ESCF=ESCF3(1)+ESCF3(2)*FRACT+ESCF3(3)*FRACT**2
EKIN=EKIN3(1)+EKIN3(2)*FRACT+EKIN3(3)*FRACT**2
ETOT=ETOT3(1)+ETOT3(2)*FRACT+ETOT3(3)*FRACT**2
C# GTOT=GTOT3(1)+GTOT3(2)*FRACT+GTOT3(3)*FRACT**2
XTOT=XTOT3(1)+XTOT3(2)*FRACT+XTOT3(3)*FRACT**2
ERRR=MIN(9999.99999D0,MAX(-999.99999D0,ESCF+EKIN-ETOT))
IF(II.NE.0)THEN
IF(DRC) THEN
WRITE(6,'(F10.3,I8,F12.5,F11.5,F11.5,
1F10.5,'' '',I5,3X,''%'',A,A,I3)')TIME, ILOOP-2, ESCF, EKIN,
2 ESCF+EKIN,ERRR,JLOOP,TEXT1,TEXT2,II
WRITE(6,'(9X,A,F9.4,A)')' MOVEMENT FROM START =',XTOT,' ANGS
1TROMS'
ELSE
WRITE(6,'(I8,F14.5,F13.5,F17.5,
1F10.5,'' '',I5,3X,''%'',A,A,I3)') ILOOP-2, ESCF, EKIN,
2 ESCF+EKIN,ERRR,JLOOP,TEXT1,TEXT2,II
C# WRITE(6,'(24X,'' INTEGRATED GRADIENT ERROR ='',G10.3,
C# 1'' KCALS/ANGSTROM'')')GTOT
WRITE(6,'(9X,A,F9.4,A)')' MOVEMENT FROM START =',XTOT,' ANGS
1TROMS'
ENDIF
ELSE
IF(DRC) THEN
IF(TEXT1.EQ.' '.AND.TEXT2.EQ.' ')THEN
WRITE(6,'(F10.3,I8,F12.5,F11.5,F11.5,
1F10.5,'' '',I5,3X,''%'',F8.4)')TIME, ILOOP-2, ESCF, EKIN,
2 ESCF+EKIN,ERRR,JLOOP,XTOT
ELSE
WRITE(6,'(F10.3,I8,F12.5,F11.5,F11.5,
1F10.5,'' '',I5,3X,''%'',A,A,I3)')TIME, ILOOP-2, ESCF, EKIN,
2 ESCF+EKIN,ERRR,JLOOP,TEXT1,TEXT2
ENDIF
ELSE
IF(TEXT1.EQ.' '.AND.TEXT2.EQ.' ')THEN
WRITE(6,'(I8,F14.5,F13.5,F17.5,
1F10.5,'' '',I5,3X,''%'',F8.4)') ILOOP-2, ESCF, EKIN,
2 ESCF+EKIN,ERRR,JLOOP,XTOT
ELSE
WRITE(6,'(I8,F14.5,F13.5,F17.5,
1F10.5,'' '',I5,3X,''%'',A,A,I3)') ILOOP-2, ESCF, EKIN,
2 ESCF+EKIN,ERRR,JLOOP,TEXT1,TEXT2
ENDIF
ENDIF
ENDIF
NATOMS=NVAR/3
L=0
DO 80 I=1,NATOMS
DO 70 J=1,3
L=L+1
VEL(J,I)=VEL3(1,L)+VEL3(2,L)*FRACT+VEL3(3,L)*FRACT**2
70 XYZ(J,I)=XYZ3(1,L)+XYZ3(2,L)*FRACT+XYZ3(3,L)*FRACT**2
80 CONTINUE
IF(LARGE.AND.(JLOOP/IPRINT)*IPRINT.EQ.JLOOP)THEN
WRITE(6,*)' CARTESIAN GEOMETRY '
1//'VELOCITY (IN CM/SEC)'
WRITE(6,*)' ATOM X Y Z'
1 //' X Y Z'
DO 90 I=1,NUMAT
LL=(I-1)*3+1
WRITE(6,'(I4,3X,A2,3F11.5,2X,3F11.1)')
1I, ELEMNT(NAT(I)),(XYZ(J,I),J=1,3),(VEL(J,I),J=1,3)
90 CONTINUE
ENDIF
IF((JLOOP/IPRINT)*IPRINT.EQ.JLOOP)THEN
IVAR=1
NA(1)=0
L=0
WRITE(6,'(//10X,''FINAL GEOMETRY OBTAINED'',33X,''CHARGE'')'
1)
WRITE(6,'(A)')KEYWRD(:PRTKEY),KOMENT(:PRTKOM),TITLE(:PRTITL)
L=0
DO 120 I=1,NUMAT
J=I/26
ALPHA(1:1)=CHAR(ICHAR('A')+J)
J=I-J*26
ALPHA(2:2)=CHAR(ICHAR('A')+J-1)
C$DOIT ASIS
DO 100 J=1,3
100 IEL1(J)=0
110 CONTINUE
IF(LOC(1,IVAR).EQ.I) THEN
IEL1(LOC(2,IVAR))=1
IVAR=IVAR+1
GOTO 110
ENDIF
IF(I.LT.4) THEN
IEL1(3)=0
IF(I.LT.3) THEN
IEL1(2)=0
IF(I.LT.2) THEN
IEL1(1)=0
ENDIF
ENDIF
ENDIF
IF(LABELS(I).LT.99)THEN
L=L+1
GG(1)=GEO3(1,I*3-2)+GEO3(2,I*3-2)*FRACT+GEO3(3,I*3-2)*FRA
1CT**2
GG(2)=GEO3(1,I*3-1)+GEO3(2,I*3-1)*FRACT+GEO3(3,I*3-1)*FRA
1CT**2
GG(3)=GEO3(1,I*3 )+GEO3(2,I*3 )*FRACT+GEO3(3,I*3 )*FRA
1CT**2
WRITE(6,'(2X,A2,3(F12.6,I3),I4,2I3,F13.4,I5,A)')
1 ELEMNT(LABELS(I)),(GG(K),IEL1(K),K=1,3),
2 NA(I),NB(I),NC(I),CHARGE(L),JLOOP,ALPHA//'*'
ELSE
WRITE(6,'(2X,A2,3(F12.6,I3),I4,2I3,13X,I5,A)')
1 ELEMNT(LABELS(I)),(GG(K),IEL1(K),K=1,3),
2NA(I),NB(I),NC(I),JLOOP,ALPHA//'%'
ENDIF
120 CONTINUE
NA(1)=99
ENDIF
RETURN
END
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