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diffstats.f
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diffstats.f
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c**********************************************************************
SUBROUTINE DIFFSTATS(NSTATES,NFPAR,ROBUST,MKPRED,NPTOT,NTVSTOT,
1 PRINP)
c** Subroutine to summarise dimensionless standard errors on a band-by-
c band basis, and (if desired) print [obs.-calc.] values to channel-8.
c-----------------------------------------------------------------------
c Version of 30 January 2013
c last change - added NFPAR` to printout
c-----------------------------------------------------------------------
INCLUDE 'arrsizes.h'
INCLUDE 'BLKISOT.h'
INCLUDE 'BLKDATA.h'
INCLUDE 'BLKTYPE.h'
c
INTEGER I,IBN,ISOT,ISTATE,ISTATEE,J,K,NSTATES,MKPRED,ROBUST,NFPAR,
1 NPTOT,NTVSTOT,PRINP
REAL*8 AVE,AVETOT,DIV,RMSR,RMSTOT,SSQTOT
CHARACTER*3 MARKER,NEF(-1:1)
c
DATA NEF/' f',' ef',' e'/
c========================================================================
ISOT= 1
SSQTOT= 0.d0
IF(MKPRED.GT.0) THEN
WRITE(6,600)
REWIND 4
WRITE(4,601)
ENDIF
c** Summarize data discrepancies for one isotopologue at a time.
10 WRITE(6,602) NBANDS(ISOT),(NAME(I),MN(I,ISOT),I= 1,2)
c
c** Loop over bands for each (lower) electronic state, in turm
DO 90 ISTATE= 1,NSTATES
IF(NTRANSMW(ISOT,ISTATE).GT.0)THEN
c** Book-keeping for Micowave data
WRITE(6,604) NTRANSMW(ISOT,ISTATE),SLABL(ISTATE),(NAME(I),
1 MN(I,ISOT),I= 1,2),NBANDMW(ISOT,ISTATE)
WRITE(6,605)
WRITE(8,604) NTRANSMW(ISOT,ISTATE),
1 SLABL(ISTATE),(NAME(I),MN(I,ISOT),I= 1,2),NBANDMW(ISOT,ISTATE)
RMSTOT= 0.d0
AVETOT= 0.d0
DO I= 1,NBANDMW(ISOT,ISTATE)
IBN= IBB(ISOT,ISTATE,4,I)
IF(MKPRED.LE.0) THEN
CALL BNDERR(IFIRST(IBN),ILAST(IBN),ROBUST,AVE,RMSR,
1 SSQTOT,DFREQ,UFREQ)
RMSTOT= RMSTOT+ NTRANS(IBN)*RMSR**2
AVETOT= AVETOT+ NTRANS(IBN)*AVE
IF((PRINP.EQ.2).OR.(PRINP.EQ.-2)) THEN
WRITE(6,606) VP(IBN),VPP(IBN),NTRANS(IBN),JMIN(IBN),
1 JMAX(IBN),AVEUFREQ(IBN),MAXUFREQ(IBN),AVE,RMSR,
2 BANDNAME(IBN)
ELSE
WRITE(6,606) VP(IBN),VPP(IBN),NTRANS(IBN),JMIN(IBN),
1 JMAX(IBN),AVEUFREQ(IBN),MAXUFREQ(IBN),AVE,RMSR
ENDIF
ENDIF
WRITE(8,605)
IF(MKPRED.LE.0) THEN
IF((PRINP.EQ.2).OR.(PRINP.EQ.-2)) THEN
WRITE(8,606) VP(IBN),VPP(IBN),NTRANS(IBN),
1 JMIN(IBN),JMAX(IBN),AVEUFREQ(IBN),MAXUFREQ(IBN),
2 AVE,RMSR,BANDNAME(IBN)
ELSE
WRITE(8,606) VP(IBN),VPP(IBN),NTRANS(IBN),
1 JMIN(IBN),JMAX(IBN),AVEUFREQ(IBN),MAXUFREQ(IBN),
2 AVE,RMSR
ENDIF
ENDIF
IF(MKPRED.GT.0) THEN
WRITE(8,606) VP(IBN),VPP(IBN),NTRANS(IBN),JMIN(IBN),
1 JMAX(IBN)
WRITE(4,640) VP(IBN),VPP(IBN),SLABL(ISTATE),
1 SLABL(ISTATE),(MN(K,ISOT),K=1,2)
ENDIF
640 FORMAT(/2I4,2(2x,"'",A3,"'"),2x,2I4)
CALL PBNDERR(IBN,MKPRED,NEF)
ENDDO
RMSTOT= DSQRT(RMSTOT/NTRANSMW(ISOT,ISTATE))
AVETOT= AVETOT/NTRANSMW(ISOT,ISTATE)
IF(MKPRED.LE.0) WRITE(6,630) NTRANSMW(ISOT,ISTATE),AVETOT,
1 RMSTOT
ENDIF
c
IF(NTRANSIR(ISOT,ISTATE).GT.0)THEN
c** Book-keeping for Infrared data
WRITE(6,608) NTRANSIR(ISOT,ISTATE),SLABL(ISTATE),(NAME(I),
1 MN(I,ISOT),I= 1,2),NBANDIR(ISOT,ISTATE)
WRITE(6,605)
WRITE(8,608) NTRANSIR(ISOT,ISTATE),
1 SLABL(ISTATE),(NAME(I),MN(I,ISOT),I= 1,2),NBANDIR(ISOT,ISTATE)
RMSTOT= 0.d0
AVETOT= 0.d0
DO I= 1,NBANDIR(ISOT,ISTATE)
IBN= IBB(ISOT,ISTATE,3,I)
IF(MKPRED.LE.0) THEN
CALL BNDERR(IFIRST(IBN),ILAST(IBN),ROBUST,AVE,RMSR,
1 SSQTOT,DFREQ,UFREQ)
RMSTOT= RMSTOT+ NTRANS(IBN)*RMSR**2
AVETOT= AVETOT+ NTRANS(IBN)*AVE
IF((PRINP.EQ.2).OR.(PRINP.EQ.-2)) THEN
WRITE(6,606) VP(IBN),VPP(IBN),NTRANS(IBN),JMIN(IBN),
1 JMAX(IBN),AVEUFREQ(IBN),MAXUFREQ(IBN),AVE,RMSR,
2 BANDNAME(IBN)
ELSE
WRITE(6,606) VP(IBN),VPP(IBN),NTRANS(IBN),JMIN(IBN),
1 JMAX(IBN),AVEUFREQ(IBN),MAXUFREQ(IBN),AVE,RMSR
ENDIF
ENDIF
WRITE(8,605)
IF(MKPRED.LE.0) THEN
IF((PRINP.EQ.2).OR.(PRINP.EQ.-2)) THEN
WRITE(8,606) VP(IBN),VPP(IBN),NTRANS(IBN),
1 JMIN(IBN),JMAX(IBN),AVEUFREQ(IBN),MAXUFREQ(IBN),AVE,RMSR,
2 BANDNAME(IBN)
ELSE
WRITE(8,606) VP(IBN),VPP(IBN),NTRANS(IBN),
1 JMIN(IBN),JMAX(IBN),AVEUFREQ(IBN),MAXUFREQ(IBN),AVE,RMSR
ENDIF
ENDIF
IF(MKPRED.GT.0) THEN
WRITE(8,606) VP(IBN),VPP(IBN),NTRANS(IBN),JMIN(IBN),
1 JMAX(IBN)
WRITE(4,640) VP(IBN),VPP(IBN),
1 SLABL(ISTATE),SLABL(ISTATE),
2 (MN(K,ISOT),K=1,2)
ENDIF
CALL PBNDERR(IBN,MKPRED,NEF)
ENDDO
RMSTOT= DSQRT(RMSTOT/NTRANSIR(ISOT,ISTATE))
AVETOT= AVETOT/NTRANSIR(ISOT,ISTATE)
IF(MKPRED.LE.0) WRITE(6,630) NTRANSIR(ISOT,ISTATE),AVETOT,
1 RMSTOT
ENDIF
c
c** Book-keeping for Electronic vibrational band data
DO ISTATEE= 1,NSTATES
IF((ISTATEE.NE.ISTATE).AND.
1 (NTRANSVIS(ISOT,ISTATEE,ISTATE).GT.0)) THEN
c ... for ISTATEE{upper}-ISTATE{lower} electronic vibrational bands
WRITE(6,610) NTRANSVIS(ISOT,ISTATEE,ISTATE),
1 (NAME(I),MN(I,ISOT),I=1,2),SLABL(ISTATEE),
2 SLABL(ISTATE),NBANDEL(ISOT,ISTATEE,ISTATE)
WRITE(6,605)
WRITE(8,610) NTRANSVIS(ISOT,ISTATEE,ISTATE),
1 (NAME(I),MN(I,ISOT),I=1,2),SLABL(ISTATEE),
2 SLABL(ISTATE),NBANDEL(ISOT,ISTATEE,ISTATE)
RMSTOT= 0.d0
AVETOT= 0.d0
DO I= 1,NBANDVIS(ISOT,ISTATE)
IBN= IBB(ISOT,ISTATE,2,I)
IF(IEP(IBN).EQ.ISTATEE) THEN
IF(MKPRED.LE.0) THEN
CALL BNDERR(IFIRST(IBN),ILAST(IBN),ROBUST,AVE,
1 RMSR,SSQTOT,DFREQ,UFREQ)
RMSTOT= RMSTOT+ NTRANS(IBN)*RMSR**2
AVETOT= AVETOT+ NTRANS(IBN)*AVE
IF((PRINP.EQ.2).OR.(PRINP.EQ.-2)) THEN
WRITE(6,606) VP(IBN),VPP(IBN),NTRANS(IBN),
1 JMIN(IBN),JMAX(IBN),AVEUFREQ(IBN),MAXUFREQ(IBN),AVE,RMSR,
2 BANDNAME(IBN)
ELSE
WRITE(6,606) VP(IBN),VPP(IBN),NTRANS(IBN),
1 JMIN(IBN),JMAX(IBN),AVEUFREQ(IBN),MAXUFREQ(IBN),AVE,RMSR
ENDIF
ENDIF
WRITE(8,605)
IF(MKPRED.LE.0) THEN
IF((PRINP.EQ.2).OR.(PRINP.EQ.-2)) THEN
WRITE(8,606)
1 VP(IBN),VPP(IBN),NTRANS(IBN),JMIN(IBN),JMAX(IBN),
2 AVEUFREQ(IBN),MAXUFREQ(IBN),AVE,RMSR,BANDNAME(IBN)
ELSE
WRITE(8,606)
1 VP(IBN),VPP(IBN),NTRANS(IBN),JMIN(IBN),JMAX(IBN),
2 AVEUFREQ(IBN),MAXUFREQ(IBN),AVE,RMSR
ENDIF
ENDIF
IF(MKPRED.GT.0) THEN
WRITE(8,606) VP(IBN),VPP(IBN),
1 NTRANS(IBN),JMIN(IBN),JMAX(IBN)
WRITE(4,640) VP(IBN),VPP(IBN),SLABL(ISTATE),
1 SLABL(ISTATE),(MN(K,ISOT),K=1,2)
ENDIF
CALL PBNDERR(IBN,MKPRED,NEF)
ENDIF
ENDDO
RMSTOT= DSQRT(RMSTOT/NTRANSVIS(ISOT,ISTATEE,ISTATE))
AVETOT= AVETOT/NTRANSVIS(ISOT,ISTATEE,ISTATE)
IF(MKPRED.LE.0) WRITE(6,630)
1 NTRANSVIS(ISOT,ISTATEE,ISTATE),AVETOT,RMSTOT
ENDIF
ENDDO
c
IF(NTRANSFS(ISOT,ISTATE).GT.0)THEN
c** Book-keeping for Fluorescence data
WRITE(6,612) NTRANSFS(ISOT,ISTATE),SLABL(ISTATE),(NAME(I),
1 MN(I,ISOT),I=1,2),NBANDFS(ISOT,ISTATE)
WRITE(6,617)
WRITE(8,612) NTRANSFS(ISOT,ISTATE),SLABL(ISTATE),
1 (NAME(I),MN(I,ISOT),I=1,2),NBANDFS(ISOT,ISTATE)
RMSTOT= 0.d0
AVETOT= 0.d0
DO I= 1,NBANDFS(ISOT,ISTATE)
IBN= IBB(ISOT,ISTATE,1,I)
CALL BNDERR(IFIRST(IBN),ILAST(IBN),ROBUST,AVE,RMSR,
1 SSQTOT,DFREQ,UFREQ)
RMSTOT= RMSTOT+ NTRANS(IBN)*RMSR**2
AVETOT= AVETOT+ NTRANS(IBN)*AVE
IF((PRINP.EQ.2).OR.(PRINP.EQ.-2)) THEN
WRITE(6,614) VP(IBN),VPP(IBN),NEF(EFP(IFIRST(IBN))),
1 NTRANS(IBN),JMIN(IBN),JMAX(IBN),
2 AVEUFREQ(IBN),MAXUFREQ(IBN),AVE,RMSR,
3 BANDNAME(IBN)
WRITE(8,617)
WRITE(8,614) VP(IBN),VPP(IBN),NEF(EFP(IFIRST(IBN))),
1 NTRANS(IBN),JMIN(IBN),JMAX(IBN),
2 AVEUFREQ(IBN),MAXUFREQ(IBN),AVE,RMSR,
3 BANDNAME(IBN)
ELSE
WRITE(6,614) VP(IBN),VPP(IBN),NEF(EFP(IFIRST(IBN))),
1 NTRANS(IBN),JMIN(IBN),JMAX(IBN),
2 AVEUFREQ(IBN),MAXUFREQ(IBN),AVE,RMSR
WRITE(8,617)
WRITE(8,614) VP(IBN),VPP(IBN),NEF(EFP(IFIRST(IBN))),
1 NTRANS(IBN),JMIN(IBN),JMAX(IBN),
2 AVEUFREQ(IBN),MAXUFREQ(IBN),AVE,RMSR
ENDIF
CALL PBNDERR(IBN,MKPRED,NEF)
ENDDO
RMSTOT= DSQRT(RMSTOT/NTRANSFS(ISOT,ISTATE))
AVETOT= AVETOT/NTRANSFS(ISOT,ISTATE)
WRITE(6,632) NTRANSFS(ISOT,ISTATE),AVETOT,RMSTOT
ENDIF
c
IF(NEBPAS(ISOT,ISTATE).GT.0) THEN
c** Book-keeping for PAS data
IBN= IBB(ISOT,ISTATE,7,1)
CALL BNDERR(IFIRST(IBN),ILAST(IBN),ROBUST,AVE,RMSR,SSQTOT,
1 DFREQ,UFREQ)
IF((PRINP.EQ.2).OR.(PRINP.EQ.-2)) THEN
WRITE(6,626) NEBPAS(ISOT,ISTATE),SLABL(ISTATE),(NAME(I),
1 MN(I,ISOT),I=1,2),NTRANS(IBN),JMIN(IBN),JMAX(IBN),
2 AVEUFREQ(IBN),MAXUFREQ(IBN),AVE,RMSR,BANDNAME(IBN)
WRITE(8,626) NEBPAS(ISOT,ISTATE),SLABL(ISTATE),(NAME(I),
1 MN(I,ISOT),I=1,2),NTRANS(IBN),JMIN(IBN),JMAX(IBN),
2 AVEUFREQ(IBN),MAXUFREQ(IBN),AVE,RMSR,BANDNAME(IBN)
ELSE
WRITE(6,626) NEBPAS(ISOT,ISTATE),SLABL(ISTATE),(NAME(I),
1 MN(I,ISOT),I=1,2),NTRANS(IBN),JMIN(IBN),JMAX(IBN),
2 AVEUFREQ(IBN),MAXUFREQ(IBN),AVE,RMSR
WRITE(8,626) NEBPAS(ISOT,ISTATE),SLABL(ISTATE),(NAME(I),
1 MN(I,ISOT),I=1,2),NTRANS(IBN),JMIN(IBN),JMAX(IBN),
2 AVEUFREQ(IBN),MAXUFREQ(IBN),AVE,RMSR
ENDIF
WRITE(8,627)
DO I= IFIRST(IBN),ILAST(IBN)
DIV= DABS(DFREQ(I)/UFREQ(I))
marker=' '
IF( (DIV.GE.2.d0).AND.(DIV.LT.5.d0) ) marker='* '
IF( (DIV.GE.4.d0).AND.(DIV.LT.10.d0) ) marker='** '
IF( (DIV.GE.8.d0) ) marker='***'
WRITE(8,628) JP(I),JPP(I),NEF(EFPP(I)),FREQ(I),
1 UFREQ(I),DFREQ(I),DFREQ(I)/UFREQ(I),MARKER
ENDDO
WRITE(6,629)
WRITE(8,629)
ENDIF
c
IF(NVVPP(ISOT,ISTATE).GT.0) THEN
c** Book-keeping for potential function values as data .....
IBN= IBB(ISOT,ISTATE,5,1)
CALL BNDERR(IFIRST(IBN),ILAST(IBN),ROBUST,AVE,RMSR,SSQTOT,
1 DFREQ,UFREQ)
IF((PRINP.EQ.2).OR.(PRINP.EQ.-2)) THEN
WRITE(6,638) NVVPP(ISOT,ISTATE),SLABL(ISTATE),
1 (NAME(I),MN(I,ISOT),I=1,2),NTRANS(IBN),
2 AVEUFREQ(IBN),MAXUFREQ(IBN),AVE,RMSR,
3 BANDNAME(IBN)
WRITE(8,638) NVVPP(ISOT,ISTATE),SLABL(ISTATE),
1 (NAME(I),MN(I,ISOT),I=1,2),NTRANS(IBN),
2 AVEUFREQ(IBN),MAXUFREQ(IBN),AVE,RMSR,
3 BANDNAME(IBN)
ELSE
WRITE(6,639) NVVPP(ISOT,ISTATE),SLABL(ISTATE),
1 (NAME(I),MN(I,ISOT),I=1,2),NTRANS(IBN),
2 AVEUFREQ(IBN),MAXUFREQ(IBN),AVE,RMSR
WRITE(8,639) NVVPP(ISOT,ISTATE),SLABL(ISTATE),
1 (NAME(I),MN(I,ISOT),I=1,2),NTRANS(IBN),
2 AVEUFREQ(IBN),MAXUFREQ(IBN),AVE,RMSR
ENDIF
DO J= IFIRST(IBN),ILAST(IBN)
WRITE(6,637) TEMP(J),FREQ(J),UFREQ(J),DFREQ(J),
1 DFREQ(J)/UFREQ(J)
WRITE(8,637) TEMP(J),FREQ(J),UFREQ(J),DFREQ(J),
1 DFREQ(J)/UFREQ(J)
ENDDO
ENDIF
c
IF(NWIDTH(ISOT,ISTATE).GT.0) THEN
c** Book-keeping for Tunneling Width data
IBN= IBB(ISOT,ISTATE,6,1)
CALL BNDERR(IFIRST(IBN),ILAST(IBN),ROBUST,AVE,RMSR,SSQTOT,
1 DFREQ,UFREQ)
IF((PRINP.EQ.2).OR.(PRINP.EQ.-2)) THEN
WRITE(6,620) NWIDTH(ISOT,ISTATE),SLABL(ISTATE),
1 (NAME(I),MN(I,ISOT),I=1,2),NTRANS(IBN),JMIN(IBN),
2 JMAX(IBN),AVEUFREQ(IBN),MAXUFREQ(IBN),AVE,RMSR,
3 BANDNAME(IBN)
WRITE(8,620) NWIDTH(ISOT,ISTATE),SLABL(ISTATE),
1 (NAME(I),MN(I,ISOT),I=1,2),NTRANS(IBN),JMIN(IBN),
2 JMAX(IBN),AVEUFREQ(IBN),MAXUFREQ(IBN),AVE,RMSR,
3 BANDNAME(IBN)
ELSE
WRITE(6,621) NWIDTH(ISOT,ISTATE),SLABL(ISTATE),
1 (NAME(I),MN(I,ISOT),I=1,2),NTRANS(IBN),JMIN(IBN),
2 JMAX(IBN),AVEUFREQ(IBN),MAXUFREQ(IBN),AVE,RMSR
WRITE(8,621) NWIDTH(ISOT,ISTATE),SLABL(ISTATE),
1 (NAME(I),MN(I,ISOT),I=1,2),NTRANS(IBN),JMIN(IBN),
2 JMAX(IBN),AVEUFREQ(IBN),MAXUFREQ(IBN),AVE,RMSR
ENDIF
DO J= IFIRST(IBN),ILAST(IBN)
WRITE(6,622) JP(J),JPP(J),NEF(EFPP(J)),FREQ(J),UFREQ(J),
1 DFREQ(J),DFREQ(J)/UFREQ(J)
WRITE(8,622) JP(J),JPP(J),NEF(EFPP(J)),FREQ(J),
1 UFREQ(J),DFREQ(J),DFREQ(J)/UFREQ(J)
ENDDO
ENDIF
c
IF(NVIRIAL(ISOT,ISTATE).GT.0) THEN
c** Book-keeping for Virial Coefficient data
IBN= IBB(ISOT,ISTATE,8,1)
CALL BNDERR(IFIRST(IBN),ILAST(IBN),ROBUST,AVE,RMSR,SSQTOT,
1 DFREQ,UFREQ)
IF((PRINP.EQ.2).OR.(PRINP.EQ.-2)) THEN
WRITE(6,634) NVIRIAL(ISOT,ISTATE),SLABL(ISTATE),
1 (NAME(I),MN(I,ISOT),I=1,2),' Pressure',NTRANS(IBN),
2 AVEUFREQ(IBN),MAXUFREQ(IBN),AVE,RMSR,
3 BANDNAME(IBN)
WRITE(8,634) NVIRIAL(ISOT,ISTATE),SLABL(ISTATE),
1 (NAME(I),MN(I,ISOT),I=1,2),' Pressure', NTRANS(IBN),
2 AVEUFREQ(IBN),MAXUFREQ(IBN),AVE,RMSR,
3 BANDNAME(IBN)
ELSE
WRITE(6,635) NVIRIAL(ISOT,ISTATE),SLABL(ISTATE),
1 (NAME(I),MN(I,ISOT),I=1,2),' Pressure',NTRANS(IBN),
2 AVEUFREQ(IBN),MAXUFREQ(IBN),AVE,RMSR
WRITE(8,635) NVIRIAL(ISOT,ISTATE),SLABL(ISTATE),
1 (NAME(I),MN(I,ISOT),I=1,2),' Pressure',NTRANS(IBN),
2 AVEUFREQ(IBN),MAXUFREQ(IBN),AVE,RMSR
ENDIF
DO J= IFIRST(IBN),ILAST(IBN)
WRITE(8,636) TEMP(J),FREQ(J),UFREQ(J),DFREQ(J),
1 DFREQ(J)/UFREQ(J)
ENDDO
ENDIF
c======================================= Avge. =========
c #data Av.Unc. Max.Unc. Err/Unc DRMSD
c-------------------------------------------------------
c 7 3.3D-08 3.3D-08 -0.15741 0.622
c============================================== calc-obs
c temp. Bvir(obs) u(Bvir) calc-obs /u(Bvir)
c--------------------------------------------------------
c 1234.00 -141.22 2.00 23.xxx 5.0000
c 1234.00 -141.22 2.00 23.xxx 5.0000
c 1234.00 -141.22 2.00 23.xxx 5.0000
c--------------------------------------------------------
IF(NAcVIR(ISOT,ISTATE).GT.0) THEN
c** Book-keeping for Acoustic Virial Coefficient data
IBN= IBB(ISOT,ISTATE,9,1)
CALL BNDERR(IFIRST(IBN),ILAST(IBN),ROBUST,AVE,RMSR,SSQTOT,
1 DFREQ,UFREQ)
IF((PRINP.EQ.2).OR.(PRINP.EQ.-2)) THEN
WRITE(6,634) NAcVIR(ISOT,ISTATE),SLABL(ISTATE),
1 (NAME(I),MN(I,ISOT),I=1,2),'Acoustic',NTRANS(IBN),
2 AVEUFREQ(IBN),MAXUFREQ(IBN),AVE,RMSR,
3 BANDNAME(IBN)
WRITE(8,634) NAcVIR(ISOT,ISTATE),SLABL(ISTATE),
1 (NAME(I),MN(I,ISOT),I=1,2),'Acoustic', NTRANS(IBN),
2 AVEUFREQ(IBN),MAXUFREQ(IBN),AVE,RMSR,
3 BANDNAME(IBN)
ELSE
WRITE(6,635) NAcVIR(ISOT,ISTATE),SLABL(ISTATE),
1 (NAME(I),MN(I,ISOT),I=1,2),'Acoustic',NTRANS(IBN),
2 AVEUFREQ(IBN),MAXUFREQ(IBN),AVE,RMSR
WRITE(8,635) NAcVIR(ISOT,ISTATE),SLABL(ISTATE),
1 (NAME(I),MN(I,ISOT),I=1,2),'Acoustic',NTRANS(IBN),
2 AVEUFREQ(IBN),MAXUFREQ(IBN),AVE,RMSR
ENDIF
DO J= IFIRST(IBN),ILAST(IBN)
WRITE(8,636) TEMP(J),FREQ(J),UFREQ(J),DFREQ(J),
1 DFREQ(J)/UFREQ(J)
ENDDO
ENDIF
c** End of loop over the various (lower) electronic states
90 CONTINUE
c=======================================================================
IF(ISOT.LT.NISTP) THEN
c** If NISTP > 1, return to print data summaries for other isotopologues
ISOT= ISOT+1
GO TO 10
ENDIF
RMSR= DSQRT(SSQTOT/COUNTOT)
WRITE(6,624) NFPAR,COUNTOT,RMSR
IF(NTVSTOT.GT.0) THEN
RMSR= RMSR*SQRT(COUNTOT/DFLOAT(COUNTOT - NTVSTOT))
WRITE(6,625) NTVSTOT,(NFPAR-NTVSTOT),(COUNTOT - NTVSTOT), RMSR
ENDIF
RETURN
600 FORMAT(/1x,36('**')/' Write to Channel-8 Predictions From Complet
1e Set of Input Parameters!'/1x,36('**'))
601 FORMAT(/1x,25('**')/' Predictions From Complete Set of Input Para
1meters!'/1x,25('**'))
602 FORMAT(/1x,21('===')/' *** Discrepancies for',I5,' bands/series o
1f ',A2,'(',I3,')-',A2,'(',I3,') ***'/1x,21('==='))
604 FORMAT(/1x,21('===')/I5,' State ',A3,1x,A2,'(',I3,')-',A2,'(',I3,
1 ') MW transitions in',i4,' vib. levels')
605 FORMAT(1x,16('==='),'== Avge. ========'/" v' ",
2 ' v" #data J"min J"max Av.Unc. Max.Unc. Err/Unc DRMSD'/
1 1x,13('-----'))
606 FORMAT(2I4,I6,3x,I4,3x,I4,1x,1P2D9.1,0PF11.5,F8.3,2x,A30)
608 FORMAT(/1x,63('=')/I5,' State ',A3,1x,A2,'(',I3,')-',A2,'(',I3,
1 ') InfraRed transitions in',I4,' bands')
610 FORMAT(/1x,35('==')/I6,1x,A2,'(',I3,')-',A2,'(',i3,') {State ',
1 A3,'}--{State ',A3,'} Transitions in',i4,' bands')
612 FORMAT(/1x,75('=')/I5,' Fluorescence transitions into State ',A3,
1 2x,A2,'(',I3,')-',A2,'(',I3,') in',i5,' series')
617 FORMAT(1x,52('='),'= Avge. ',15('=')/" v' j' p' ",
2 '#data v"min v"max',' AvgeUnc Max.Unc. Err/Unc DRMSD'/
3 1x,25('---'))
614 FORMAT(2I4,A3,I6,2I7,1x,1P2D9.1,0PF11.5,F8.3,A31)
616 FORMAT(/1x,66('=')/1x,I3,' State ',A2,1x,A2,'(',I3,')-',A2,'(',
1 I3,') potential fx. values treated as independent data'/
2 1x,20('=='),' Avge. ',17('=')/' #data v"min v"max AvgeUnc',
1 ' Max.Unc. Err/Unc DRMSD'/1x,55('-')/I5,2I7,2x,1P2D9.1,0PF9.3,
4 F8.3/1x,30('==')/' v p',8x,'Bv',7x,'u(Bv)',4x,
5 '[calc-obs] [calc-obs]/unc',/1x,30('--'))
618 FORMAT(I5,A3,2x,F12.8,1PD9.1,0PF13.8,F12.4)
620 FORMAT(/1x,73('=')/1x,I3,' State ',A3,1x,A2,'(',I3,')-',A2,'(',
1 I3,') Tunneling Widths treated as independent data'/1x,20('=='),
2 ' Avge. ',24('=')/' #data v"min v"max AvgeUnc Max.Unc. Er
3r/Unc DRMSD'/1x,55('-')/I5,2I7,2x,1P2D9.1,0PF9.3,F8.3,A32/
4 1x,59('=')/' v J p Width',7x,'u(Width) [calc-obs] [cal
5c-obs]/unc'/1x,59('-'))
621 FORMAT(/1x,73('=')/1x,I3,' State ',A3,1x,A2,'(',I3,')-',A2,'(',
1 I3,') Tunneling Widths treated as independent data'/1x,20('=='),
2 ' Avge. ',24('=')/' #data v"min v"max AvgeUnc Max.Unc. Er
3r/Unc DRMSD'/1x,55('-')/I5,2I7,2x,1P2D9.1,0PF9.3,F8.3/
4 1x,59('=')/' v J p Width',7x,'u(Width) [calc-obs] [cal
5c-obs]/unc'/1x,59('-'))
622 FORMAT(2I4,A3,1PD14.6,D10.1,D13.2,0PF10.3)
624 FORMAT(/1x,39('==')/' Fit of ',I5,' total param to',i6,' data yiel
1ds DRMS(devn.)=',G15.8/1x,39('=='))
625 FORMAT(' ... & after correcting for the',I5,' term values with on
1ly onee transition ...'/' Fit of ',I6,' final param to',i7, ' data
2 yields DRMS(devn.)=',G15.8/1x,39('=='))
626 FORMAT(/1x,29('==')/I5,' PAS Binding Energies for State ',A3,2x,
1 A2,'(',I3,')-',A2,'(',I3,')'/1x,50('='),' Avge. ',('=')/
2 ' #data v_min v_max AvgeUnc Max.Unc. Err/Unc DRMSD'/
3 1x,29('--')/I5,2I7,2x,1P2D9.1,0PF9.3,F8.3,A32)
627 FORMAT(1x,51('='),' calc-obs'/' v j p PAS(Eb) u
1(Eb) calc-obs /u(FREQ)'/1x,30('--'))
628 FORMAT(2I4,A3,F15.8,F13.8,F13.8,F11.4,1X,A3)
629 FORMAT(1x,30('=='))
630 FORMAT(1x,7('--'),' For these',i6,' lines, overall:',F11.5,F8.3)
632 FORMAT(1x,17('-'),' For these',i6,' lines, overall:',F11.5,F8.3)
634 FORMAT(/1x,55('=')/I5,' State ',A3,2x,A2,'(',I3,')-',A2,'(',
1 I3,') ',A9,' Virial coefficients'/1x,10('===='),' Avge. ',
2 ('====')/5x,'#data Av.Unc. Max.Unc. Err/Unc DRMSD'/
3 1x,10('-----')/I9,1PD12.2,D12.2,0PF11.5,F8.3,A30/1x,23('=='),
4 ' calc-obs'/ 5x,'temp.',4x,'Bvir(obs)',4x,
5 'u(Bvir) calc-obs /u(Bvir)'/1x,53('-'))
635 FORMAT(/1x,55('=')/I5,' State ',A3,2x,A2,'(',I3,')-',A2,'(',
1 I3,') ',A9,' Virial coefficients'/1x,10('===='),' Avge. ',
2 ('====')/5x,'#data Av.Unc. Max.Unc. Err/Unc DRMSD'/
3 1x,10('-----')/I9,1PD12.2,D12.2,0PF11.5,F8.3/1x,23('=='),
4 ' calc-obs'/ 5x,'temp.',4x,'Bvir(obs)',4x,
5 'u(Bvir) calc-obs /u(Bvir)'/1x,53('-'))
636 FORMAT(F11.3,2F10.2,2F11.3)
c 637 FORMAT(F11.6,1P,D14.6,d10.1,D13.5,0P,F8.2)
637 FORMAT(F11.6,F12.2,F10.2,2F11.3)
638 FORMAT(/1x,55('=')/I5,' State ',A3,2x,A2,'(',I3,')-',A2,'(',
1 I3,') Potential fx. values'/1x,21('=='),' Avge. ',('====')/5x,
2 '#data Av.Unc. Max.Unc. Err/Unc DRMSD'/1x,26('--')
3 /I9,1PD12.2,D12.2,0PF11.5,F8.3,2x,A30/1x,24('=='),' calc-obs'/
4 7x,'R',7x,'V(r)',8x,'u(V(r)) calc-obs /u(V(r))'/
5 1x,53('-'))
639 FORMAT(/1x,55('=')/I5,' State ',A3,2x,A2,'(',I3,')-',A2,'(',
1 I3,') Potential fx. values'/1x,21('=='),' Avge. ',('====')/5x,
2 '#data Av.Unc. Max.Unc. Err/Unc DRMSD'/1x,26('--')
3 /I9,1PD12.2,D12.2,0PF11.5,F8.3/1x,24('=='),' calc-obs'/
4 7x,'R',7x,'V(r)',8x,'u(V(r)) calc-obs /u(V(r))'/
5 1x,53('-'))
END
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c***********************************************************************
SUBROUTINE BNDERR(FIRST,LAST,ROBUST,AVEDD,RMSDD,SSQTOT,DFREQ,
1 UFREQ)
c** Calculate the average (AVEDD) & the root mean square dimensionless
c deviation (RSMDD) for the band running from datum # FIRST to LAST.
INCLUDE 'arrsizes.h'
c
REAL*8 DFREQ(NDATAMX),UFREQ(NDATAMX),AVEDD,RMSDD,SSQTOT
INTEGER FIRST,LAST,NDAT,I,ROBUST
c
AVEDD= 0.d0
RMSDD= 0.d0
DO I= FIRST,LAST
AVEDD= AVEDD+ DFREQ(I)/UFREQ(I)
IF(ROBUST.LE.0) RMSDD= RMSDD+ (DFREQ(I)/UFREQ(I))**2
IF(ROBUST.GT.0) RMSDD= RMSDD+ DFREQ(I)**2/
1 (UFREQ(I)**2 + DFREQ(I)**2/3.d0)
ENDDO
SSQTOT= SSQTOT+ RMSDD
NDAT= LAST-FIRST+1
AVEDD= AVEDD/NDAT
RMSDD= DSQRT(RMSDD/NDAT)
RETURN
END
c23456789 123456789 123456789 123456789 123456789 123456789 123456789 12
c***********************************************************************
SUBROUTINE PBNDERR(IBN,MKPRED,NEF)
c** Print to channel-8 a listing of the [obs.-calc.] values for the band
c running from datum # FIRST to LAST.
INCLUDE 'arrsizes.h'
INCLUDE 'BLKDATA.h'
REAL*8 DIV
INTEGER IBN,I,MKPRED
CHARACTER*3 marker, NEF(-1:1)
c-----------------------------------------------------------------------
IF(MKPRED.LE.0) WRITE(8,600)
IF(MKPRED.GT.0) WRITE(8,601)
DO I= IFIRST(IBN),ILAST(IBN)
IF(MKPRED.LE.0) THEN
DIV= DABS(DFREQ(I)/UFREQ(I))
marker=' '
IF( (DIV.GE.2.d0).AND.(DIV.LT.4.d0) ) marker='* '
IF( (DIV.GE.4.d0).AND.(DIV.LT.8.d0) ) marker='** '
IF( (DIV.GE.8.d0) ) marker='***'
IF(IEP(IBN).GT.0) WRITE(8,602) VP(IBN),JP(I),NEF(EFP(I)),
1 VPP(IBN),JPP(I),NEF(EFPP(I)),FREQ(I)+DFREQ(I),UFREQ(I),
2 DFREQ(I),DFREQ(I)/UFREQ(I),marker
IF(IEP(IBN).EQ.0) WRITE(8,602) VP(IBN),VPP(IBN),
1 NEF(EFP(I)),JP(I),JPP(I),NEF(EFPP(I)),
2 FREQ(I)+DFREQ(I),UFREQ(I),DFREQ(I),DFREQ(I)/UFREQ(I),marker
ELSE
WRITE(8,602) VP(IBN),JP(I),NEF(EFP(I)),VPP(IBN),JPP(I),
1 NEF(EFPP(I)),DFREQ(I)
WRITE(4,608) JP(I),EFP(I),JPP(I),EFPP(I),DFREQ(I),UFREQ(I)
ENDIF
ENDDO
WRITE(8,604)
RETURN
600 FORMAT(1x,60('='),' calc-obs'/ " v' J' p'",
1 ' v" J" p" FREQ(calc) u(FREQ) calc-obs /u(FREQ)'/
2 1x,69('-'))
601 FORMAT(1x,36('=')/ " v' J' p'",' v" J" p" FREQ(calc)'/
1 1x,36('-'))
602 FORMAT(2(2I4,A3),f14.6,2f13.7,f10.4:1x,A3)
604 FORMAT(1x,69('-'))
608 FORMAT(I5,I3,I5,I3,F13.4,F9.4)
END
c23456789 123456789 123456789 123456789 123456789 123456789 123456789 12