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SUBROUTINE PRTDRC(ESCF,DELTT,XPARAM,REF,EKIN,GTOT,ETOT,VELO0,NVAR)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
DIMENSION XPARAM(*), VELO0(*), REF(*)
*********************************************************************
*
* PRTDRC PREPARES TO PRINT THE GEOMETRY ETC. FOR POINTS IN A DRC
* OR IRC
* CALCULATION.
* ON INPUT ESCF = HEAT OF FORMATION FOR THE CURRENT POINT
* DELTT = CHANGE IN TIME, PREVIOUS TO CURRENT POINT
* XPARAM = CURRENT CARTESIAN GEOMETRY
* EKIN = CURRENT KINETIC ENERGY
* GTOT = TOTAL GRADIENT NORM IN IRC CALC'N.
* VELO0 = CURRENT VELOCITY
* NVAR = NUMBER OF VARIABLES = 3 * NUMBER OF ATOMS.
*
********************************************************************
INCLUDE 'SIZES'
COMMON /KEYWRD/ KEYWRD
COMMON /NUMCAL/ NUMCAL
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
2 NCLOSE,NOPEN,NDUMY,XRACT
COMMON /GEOKST/ NATOMS,LABELS(NUMATM),
1 NA(NUMATM),NB(NUMATM),NC(NUMATM)
COMMON /DRCCOM/ MCOPRT(2,MAXPAR), NCOPRT, PARMAX
COMMON /CORE / CORE(107)
COMMON /ATMASS/ ATMASS(NUMATM)
COMMON /DENSTY/ P(MPACK),PA(MPACK),PB(MPACK)
COMMON /FMATRX/ ALLXYZ(3,MAXPAR),ALLVEL(3,MAXPAR),PARREF(MAXPAR),
1XYZ3(3,MAXPAR),VEL3(3,MAXPAR), ALLGEO(3,MAXPAR), GEO3(3,MAXPAR),
2 DUMMY(MAXPAR**2+1-16*MAXPAR), IDUMY(4)
DIMENSION ESCF3(3),EKIN3(3), GTOT3(3), CHARGE(NUMATM), XOLD3(3),
1GEO(3*NUMATM), VREF(MAXPAR), VREF0(MAXPAR), TSTEPS(100), ETOT3(3),
2XTOT3(3)
SAVE REFSCF, COTYPE
SAVE TURN
LOGICAL TURN, PARMAX, LDRC, GOTURN
CHARACTER*241 KEYWRD, TEXT1*3, TEXT2*2, COTYPE(3)*2
DATA ICALCN/0/
DATA REFSCF/0.D0/
DATA COTYPE/'BL','BA','DI'/
DATA TURN/.FALSE./
IF (ICALCN.NE.NUMCAL) THEN
ICALCN=NUMCAL
DO 10 I=1,NVAR
10 PARREF(I)=XPARAM(I)
ETOT=ESCF+EKIN
TLAST=0.D0
GOTURN=.FALSE.
SUM=0.D0
DO 20 I=1,NVAR
SUM=SUM+VELO0(I)**2
VREF0(I)=VELO0(I)
20 VREF(I)=VELO0(I)
IONE=1
LDRC=(SUM.GT.1.D0)
ILOOP=1
TOLD1=0.0D0
C
C DETERMINE TYPE OF PRINT: TIME, ENERGY OR GEOMETRY PRIORITY
C OR PRINT ALL POINTS
C
STEPT=0.D0
STEPH=0.D0
STEPX=0.D0
IF(INDEX(KEYWRD,' T-PRIO').NE.0)THEN
IF(INDEX(KEYWRD,' T-PRIORITY=').NE.0)THEN
STEPT=READA(KEYWRD,INDEX(KEYWRD,'T-PRIO')+5)
ELSE
STEPT=0.1D0
ENDIF
TREF=-1.D-6
WRITE(6,'(/,'' TIME PRIORITY, INTERVAL ='',F4.1,
1'' FEMTOSECONDS'',/)')STEPT
ELSEIF(INDEX(KEYWRD,' H-PRIO').NE.0)THEN
IF(INDEX(KEYWRD,' H-PRIORITY=').NE.0)THEN
STEPH=READA(KEYWRD,INDEX(KEYWRD,'H-PRIO')+5)
ELSE
STEPH=0.1D0
ENDIF
WRITE(6,'(/,'' KINETIC ENERGY PRIORITY, STEP ='',F5.2,
1'' KCAL/MOLE'',/)')STEPH
ELSEIF(INDEX(KEYWRD,' X-PRIO').NE.0)THEN
IF(INDEX(KEYWRD,' X-PRIORITY=').NE.0)THEN
STEPX=READA(KEYWRD,INDEX(KEYWRD,'X-PRIO')+5)
ELSE
STEPX=0.05D0
ENDIF
WRITE(6,'(/,'' GEOMETRY PRIORITY, STEP ='',F5.2,
1'' ANGSTROMS'',/)')STEPX
ENDIF
IF(INDEX(KEYWRD,' RESTART').NE.0.AND.INDEX(KEYWRD,'IRC=').EQ.0)
1 THEN
READ(9,*)(PARREF(I),I=1,NVAR)
READ(9,*)(REF(I),I=1,NVAR)
READ(9,*)(VREF0(I),I=1,NVAR)
READ(9,*)(VREF(I),I=1,NVAR)
READ(9,*)(ALLGEO(3,I),I=1,NVAR)
READ(9,*)(ALLGEO(2,I),I=1,NVAR)
READ(9,*)(ALLGEO(1,I),I=1,NVAR)
READ(9,*)(ALLVEL(3,I),I=1,NVAR)
READ(9,*)(ALLVEL(2,I),I=1,NVAR)
READ(9,*)(ALLVEL(1,I),I=1,NVAR)
READ(9,*)(ALLXYZ(3,I),I=1,NVAR)
READ(9,*)(ALLXYZ(2,I),I=1,NVAR)
READ(9,*)(ALLXYZ(1,I),I=1,NVAR)
READ(9,*)ILOOP,LDRC,IONE,ETOT1,ETOT0,ESCF1,ESCF0,EKIN1,EKIN0
1,TOLD2,TOLD1,GTOT1,GTOT0,XOLD2,XOLD1,XOLD0,TOTIME,JLOOP,ETOT,REFX
2,XTOT1,XTOT0
ENDIF
ENDIF
IF(ESCF.LT.-1.D8) THEN
WRITE(9,*)(PARREF(I),I=1,NVAR)
WRITE(9,*)(REF(I),I=1,NVAR)
WRITE(9,*)(VREF0(I),I=1,NVAR)
WRITE(9,*)(VREF(I),I=1,NVAR)
WRITE(9,*)(ALLGEO(3,I),I=1,NVAR)
WRITE(9,*)(ALLGEO(2,I),I=1,NVAR)
WRITE(9,*)(ALLGEO(1,I),I=1,NVAR)
WRITE(9,*)(ALLVEL(3,I),I=1,NVAR)
WRITE(9,*)(ALLVEL(2,I),I=1,NVAR)
WRITE(9,*)(ALLVEL(1,I),I=1,NVAR)
WRITE(9,*)(ALLXYZ(3,I),I=1,NVAR)
WRITE(9,*)(ALLXYZ(2,I),I=1,NVAR)
WRITE(9,*)(ALLXYZ(1,I),I=1,NVAR)
WRITE(9,*)ILOOP,LDRC,IONE,ETOT1,ETOT0,ESCF1,ESCF0,EKIN1,EKIN0,
1TOLD2,TOLD1,GTOT1,GTOT0,XOLD2,XOLD1,XOLD0,TOTIME,JLOOP,ETOT,REFX
2,XTOT1,XTOT0
RETURN
ENDIF
CALL CHRGE(P,CHARGE)
DO 30 I=1,NUMAT
L=NAT(I)
30 CHARGE(I)=CORE(L) - CHARGE(I)
DELTAT=DELTT*1.D15
NA(2)=-1
CALL XYZINT(XPARAM,NUMAT,NA,NB,NC,57.29577951D0,GEO)
NA(1)=99
IF(ILOOP.EQ.1)THEN
ETOT1=ETOT0
ETOT0=ETOT
ESCF1=ESCF
ESCF0=ESCF
EKIN1=EKIN
EKIN0=EKIN
DO 40 J=1,3
C$DOIT VBEST
DO 40 I=1,NVAR
ALLGEO(J,I)=GEO(I)
ALLXYZ(J,I)=XPARAM(I)
40 ALLVEL(J,I)=VELO0(I)
ELSE
DO 50 I=1,NVAR
ALLGEO(3,I)=ALLGEO(2,I)
ALLGEO(2,I)=ALLGEO(1,I)
ALLGEO(1,I)=GEO(I)
ALLXYZ(3,I)=ALLXYZ(2,I)
ALLXYZ(2,I)=ALLXYZ(1,I)
ALLXYZ(1,I)=XPARAM(I)
ALLVEL(3,I)=ALLVEL(2,I)
ALLVEL(2,I)=ALLVEL(1,I)
50 ALLVEL(1,I)=VELO0(I)
ENDIF
C
C FORM QUADRATIC EXPRESSION FOR POSITION AND VELOCITY W.R.T. TIME.
C
T1=MAX(TOLD2,0.02D0)
T2=MAX(TOLD1,0.02D0)+T1
DO 60 I=1,NVAR
CALL QUADR(ALLGEO(3,I),ALLGEO(2,I),ALLGEO(1,I),T1,T2,
1GEO3(1,I),GEO3(2,I),GEO3(3,I))
C
****************************************************
* *
* QUADR CALCULATES THE A, B AND C IN THE EQUNS. *
* *
* A = F0 *
* A + B.X0 + C.X0**2 = F1 *
* A + B.X2 + C.X2**2 = F2 *
* GIVEN THE ARGUMENT LIST (F0,F1,F2, X1,X2, A,B,C) *
* *
****************************************************
CALL QUADR(ALLXYZ(3,I),ALLXYZ(2,I),ALLXYZ(1,I),T1,T2,
1XYZ3(1,I),XYZ3(2,I),XYZ3(3,I))
CALL QUADR(ALLVEL(3,I),ALLVEL(2,I),ALLVEL(1,I),T1,T2,
1VEL3(1,I),VEL3(2,I),VEL3(3,I))
60 CONTINUE
ETOT2=ETOT1
ETOT1=ETOT0
ETOT0=ETOT
CALL QUADR(ETOT2,ETOT1,ETOT0,T1,T2,ETOT3(1),ETOT3(2),
1ETOT3(3))
EKIN2=EKIN1
EKIN1=EKIN0
EKIN0=EKIN
CALL QUADR(EKIN2,EKIN1,EKIN0,T1,T2,EKIN3(1),EKIN3(2),
1EKIN3(3))
ESCF2=ESCF1
ESCF1=ESCF0
ESCF0=ESCF
CALL QUADR(ESCF2,ESCF1,ESCF0,T1,T2,ESCF3(1),ESCF3(2),
1ESCF3(3))
GTOT2=GTOT1
GTOT1=GTOT0
GTOT0=GTOT
CALL QUADR(GTOT2,GTOT1,GTOT0,T1,T2,GTOT3(1),GTOT3(2),
1GTOT3(3))
XTOT2=XTOT1
XTOT1=XTOT0
XOLD2=XOLD2+XOLD1
XOLD1=XOLD0
C
C CALCULATE CHANGE IN GEOMETRY
C
XOLD0=0.D0
L=0
XTOT0=0.D0
SUM1=0.D0
DO 80 I=1,NUMAT
SUM=0.D0
SUM1=0.D0
C$DOIT ASIS
DO 70 J=1,3
L=L+1
SUM1=SUM1+(ALLXYZ(1,L)-REF(L))**2
70 SUM=SUM+(ALLXYZ(2,L)-ALLXYZ(1,L))**2
XOLD0=XOLD0+SQRT(SUM)
80 XTOT0=XTOT0+SQRT(SUM1)
CALL QUADR(XTOT2,XTOT1,XTOT0,T1,T2,
1XTOT3(1),XTOT3(2),XTOT3(3))
CALL QUADR(XOLD2,XOLD2+XOLD1,XOLD2+XOLD1+XOLD0,T1,T2,
1XOLD3(1),XOLD3(2),XOLD3(3))
***********************************************************************
* GO THROUGH THE CRITERIA FOR DECIDING WHETHER OR NOT TO PRINT THIS *
* POINT. IF YES, THEN ALSO CALCULATE THE EXACT POINT AS A FRACTION *
* BETWEEN THE LAST POINT AND THE CURRENT POINT *
***********************************************************************
C NFRACT IS THE NUMBER OF POINTS TO BE PRINTED IN THE CURRENT DOMAIN
***********************************************************************
IF(ILOOP.LT.3) GOTO 170
FRACT=-10
NFRACT=1
IF(STEPH.NE.0) THEN
C
C CRITERION FOR PRINTING RESULTS IS A CHANGE IN HEAT OF FORMATION =
C -CHANGE IN KINETIC ENERGY
C
IF(REFSCF.EQ.0.D0) THEN
I=ESCF2/STEPH
REFSCF=I*STEPH
ENDIF
DH=ABS(ESCF1-REFSCF)
IF(DH.GT.STEPH)THEN
STEPH=SIGN(STEPH,ESCF1-REFSCF)
NFRACT=ABS(DH/STEPH)
CC=ESCF3(1)
BB=ESCF3(2)
AA=ESCF3(3)
************************************************
* PROGRAMMERS! - BE VERY CAREFUL IF YOU CHANGE *
* THIS FOLLOWING SECTION. THERE IS NUMERICAL *
* INSTABILITY IF ABS(BB/AA) IS VERY LARGE. NEAR*
* INFLECTION POINTS AA CHANGES SIGN. JJPS*
************************************************
IF(ABS(BB/AA).GT.30)THEN
C
C USE LINEAR INTERPOLATION
C
DO 90 I=1,NFRACT
90 TSTEPS(I)=-(CC-(REFSCF+I*STEPH))/BB
ELSE
C
C USE QUADRATIC INTERPOLATION
C
DO 100 I=1,NFRACT
C1=CC-(REFSCF+I*STEPH)
100 TSTEPS(I)=(-BB+SIGN(SQRT(BB*BB-4.D0*(AA*C1)),BB))/(2.D0*A
1A)
ENDIF
FRACT=-.1D0
REFSCF=REFSCF+NFRACT*STEPH
ENDIF
ELSEIF(STEPT.NE.0.D0) THEN
C
C CRITERION FOR PRINTING RESULTS IS A CHANGE IN TIME.
C
IF(ABS(TOTIME+TOLD2-TREF).GT.STEPT)THEN
I=TOTIME/STEPT
FRACT=I*STEPT-TOTIME
I=(TOLD2+TOTIME)/STEPT
J=TOTIME/STEPT
NFRACT=I-J+ IONE
IONE=0
DO 110 I=1,NFRACT
110 TSTEPS(I)=FRACT+I*STEPT
TREF=TREF+NFRACT*STEPT
ENDIF
ELSEIF(STEPX.NE.0.D0) THEN
C
C CRITERION FOR PRINTING RESULTS IS A CHANGE IN GEOMETRY.
C
IF(XOLD2+XOLD1-REFX.GT.STEPX)THEN
NFRACT=(XOLD2+XOLD1-REFX)/STEPX
CC=XOLD3(1)
BB=XOLD3(2)
AA=XOLD3(3)
IF(ABS(BB/AA).GT.30)THEN
C
C USE LINEAR INTERPOLATION
C
DO 120 I=1,NFRACT
120 TSTEPS(I)=-(CC-(REFX+I*STEPX))/BB
ELSE
C
C USE QUADRATIC INTERPOLATION
C
DO 130 I=1,NFRACT
C1=CC-(REFX+I*STEPX)
130 TSTEPS(I)=(-BB+SIGN(SQRT(BB*BB-4.D0*(AA*C1)),BB))/(2.D0*A
1A)
ENDIF
REFX=REFX+NFRACT*STEPX
FRACT=-.1D0
ENDIF
ELSE
C
C PRINT EVERY POINT.
C
FRACT=0.0D0
ENDIF
IF(FRACT.LT.-9.D0)GOTO 170
TURN=(TURN.OR.ABS(FRACT-1.D0).GT.1.D-6)
C
C LOOP OVER ALL POINTS IN CURRENT DOMAIN
C
IF(FRACT.EQ.0.D0.AND.NFRACT.EQ.1)THEN
TEXT1=' '
TEXT2=' '
II=0
CALL DRCOUT(XYZ3,GEO3,VEL3,NVAR,TOTIME,ESCF3,EKIN3,
1GTOT3,ETOT3,XTOT3,ILOOP,CHARGE,FRACT,TEXT1,TEXT2,II,JLOOP)
N=0
DO 140 I=1,NCOPRT
K=MCOPRT(1,I)
J=MCOPRT(2,I)
L=K*3-3+J
IF(ABS(GEO3(3,L)).GT.1.D-20)FRACT=-GEO3(2,L)/(GEO3(3,L)*2.D0
1)
IF(FRACT.GT.0.D0.AND.FRACT.LT.TOLD2) THEN
IF(GEO3(3,L).GT.0.D0)TEXT1='MIN'
IF(GEO3(3,L).LT.0.D0)TEXT1='MAX'
TEXT2=COTYPE(J)
IF(N.EQ.0)THEN
N=N+1
WRITE(6,'(/,20(''****''))')
ENDIF
TIME=TOTIME+FRACT
CALL DRCOUT(XYZ3,GEO3,VEL3,NVAR,TIME,ESCF3,EKIN3,
1GTOT3,ETOT3,XTOT3,ILOOP,CHARGE,FRACT,TEXT1,TEXT2,K,JLOOP)
ENDIF
140 CONTINUE
IF(N.NE.0)WRITE(6,'(/,20(''****''))')
IF(ABS(ESCF3(3)).GT.1.D-20)FRACT=-ESCF3(2)/(ESCF3(3)*2.D0)
IF(.NOT.GOTURN.AND.FRACT.GT.0.D0.AND.FRACT.LT.TOLD2*1.04D0
1.AND. PARMAX) THEN
GOTURN=.TRUE.
TIME=FRACT+TOTIME
IF(ESCF3(3).GT.0.D0) THEN
TEXT1='MIN'
IF(LDRC) THEN
SUM=DOT(VELO0,VREF,NVAR)**2/(DOT(VELO0,VELO0,NVAR)*
1DOT(VREF,VREF,NVAR)+1.D-10)
SUM1=DOT(VELO0,VREF0,NVAR)**2/(DOT(VELO0,VELO0,NVAR)*
1DOT(VREF0,VREF0,NVAR)+1.D-10)
IF(SUM1.GT.0.1D0.AND.ABS(SUM1-1.D0).GT.1.D-6)
1WRITE(6,'(/,A,F8.5,A,F8.5,A,G12.3,A)')' COEF. OF V(0)
2=',SUM1,' LAST V(0)',SUM,' HALF-LIFE =',
3-0.6931472D0*TIME/LOG(SUM1),' FEMTOSECS'
ENDIF
WRITE(6,'(//,A,F11.3,A)')' HALF-CYCLE TIME ='
1,TIME-TLAST,' FEMTOSECONDS'
TLAST=TIME
DO 150 I=1,NVAR
150 VREF(I)=VELO0(I)
ENDIF
IF(ESCF3(3).LT.0.D0)TEXT1='MAX'
TEXT2=' '
CALL DRCOUT(XYZ3,GEO3,VEL3,NVAR,TIME,ESCF3,EKIN3,
1GTOT3,ETOT3,XTOT3,ILOOP,CHARGE,FRACT,TEXT1,TEXT2,0,JLOOP)
ELSE
GOTURN=.FALSE.
ENDIF
ELSE
DO 160 I=1,NFRACT
TIME=TOTIME+TSTEPS(I)
TEXT1=' '
TEXT2=' '
C# WRITE(6,'(A,4F12.4)')' KINETIC ENERGY, POINT',EKIN3,TSTEPS(
CALL DRCOUT(XYZ3,GEO3,VEL3,NVAR,TIME,ESCF3,EKIN3,
1GTOT3,ETOT3,XTOT3,ILOOP,CHARGE,TSTEPS(I),TEXT1,TEXT2,0,JLOOP)
160 CONTINUE
ENDIF
170 CONTINUE
C
C BUFFER TOTAL TIME TO 3 POINTS BACK!
C
TOTIME=TOTIME+TOLD2
TOLD2=TOLD1
TOLD1=DELTAT
ILOOP=ILOOP+1
RETURN
END
|
