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DPot1_3.f
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DPot1_3.f
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c***********************************************************************
PROGRAM DPotFit
c***********************************************************************
c** Program "D(iatomic)Pot(ential)Fit" (DPotFit) for performing least-
c squares fits of diatomic spectral data to molecular potential
c energy functions for one or multiple electronic states.
c+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
c+++ COPYRIGHT 2006-2012 by R.J. Le Roy, J.Y. Seto and Y. Huang +++
c Dept. of Chemistry, Univ. of Waterloo, Waterloo, Ontario, Canada +
c This software may not be sold or any other commercial use made +
c of it without the express written permission of the authors. +
c+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
c Version of 18 November 2012
c (just after removal of RREFad & RREFna & RREFw)
c+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
c++ Uses least-squares subroutine NLLSSRR written by Le Roy & Dulick +++
c+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
c** This program can perform the following types of calculations:
c (i) From a set of read-in constants, make predictions for any chosen
c input data set consisting of diatomic singlet-singlet transitions,
c and calculate deviations [calc.-obs.]
c (ii) Fit a data set made up of any combination of MW, IR or
c electronic vibrational bands, and/or fluorescence series, involving
c one or more electronic states and one or more isotopomers, to
c parameters defining the observed levels of each state.
c=======================================================================
c** Dimensioning parameters intrinsic to the program are input through
c 'arrsizes.h'
c** Parameters characterizing the problem and governing the fits are
c read on channel-5 while the raw data are read on channel-4 .
c Principle output goes to channel-6 while higher channel numbers
c are used for secondary or more detailed/voluminous output.
c***********************************************************************
INCLUDE 'arrsizes.h'
INCLUDE 'BLKISOT.h'
INCLUDE 'BLKDATA.h'
INCLUDE 'BLKPOT.h'
INCLUDE 'BLKPARAM.h'
INCLUDE 'BLKBOB.h'
INCLUDE 'BLKCOUNT.h'
c-----------------------------------------------------------------------
CHARACTER*40 DATAFILE,MAKEPRED
CHARACTER*24 WRITFILE,TVNAME(NPARMX)
CHARACTER*27 FN4,FN6,FN7,FN8,FN10,FN11,FN12,FN13,FN14,FN15,FN16,
1 FN20,FN22,FN30
cc 1 ,FN32
INTEGER*4 lnblnk
INTEGER I,J,ISTATE,ISOT,CHARGE,IPV,MKPRED,PRINP,
1 JTRUNC(NSTATEMX),EFSEL(NSTATEMX),PASok(NSTATEMX),OSEL(NSTATEMX),
2 NDAT(0:NVIBMX,NISTPMX,NSTATEMX)
REAL*8 UCUTOFF,ZMASE,DECM(NSTATEMX)
c
INTEGER NOWIDTHS
COMMON /WIDTHBLK/NOWIDTHS
c
c** Parameters required for NLLSSRR.
c
INTEGER NPTOT,IROUND,ROBUST,LPRINT,SIROUND,NFPAR,IFXPV(NPARMX),
1 SIFXPV(NPARMX)
REAL*8 PV(NPARMX),PU(NPARMX),PS(NPARMX),CM(NPARMX,NPARMX),
1 PUSAV(NPARMX),PSSAV(NPARMX),TSTPS,TSTPU,DSE
c-----------------------------------------------------------------------
c** Set type statements for unused MASSES variables.
c
CHARACTER*2 CATOM
INTEGER GELGS(2,NISTPMX),GNS(2,NISTPMX)
REAL*8 ABUND(2,NISTPMX)
c------------------------------------------------------------------------
REAL*8 RDIST,VDIST,BETADIST
c
REAL*8 Vsr(NPNTMX,NSTATEMX),Bsr(NPNTMX,NSTATEMX)
INTEGER nPointSR(NSTATEMX)
COMMON /VsrBLK/Vsr,Bsr,nPointSR
c
REAL*8 Plr(NPNTMX,NSTATEMX),Blr(NPNTMX,NSTATEMX)
INTEGER nPointLR(NSTATEMX)
COMMON /PlrBLK/Plr,Blr,nPointLR
c**************************
REAL*8 RMINT,RMAXT,RHT
INTEGER NCNN
DATA ZMASE /5.4857990945D-04/
DATA MAKEPRED/'MAKEPRED'/
c=======================================================================
SLABL(-5)='VS'
SLABL(-4)='VR'
SLABL(-3)='VV'
SLABL(-2)='WI'
SLABL(-1)='PA'
SLABL(0)='FS'
c** uncertainties for data involving Quasibound level increased
c by Fqb*width to DSQRT{u(_i;exp)**2 + (Fqb*width)**2}
Fqb= 0.20d0
c=======================================================================
c** FSsame > 0 checks all FS to find those with a common (v',J',isot)
c and the fit will use a single upper-state energy, instead of a
c separate one for each series.
FSsame= 0
c%% FSsame= 1
NFS1= 0
DO I=1,NPARMX
TVALUE(I)= 0.d0
PV(I)= 0.0d0
PU(I)= 0.0d0
PS(I)= 0.0d0
IFXPV(I)= 1
ENDDO
SIROUND= 0
c=======================================================================
c** Start by reading parameters describing the overall nature of the
c case and placing chosen restrictions on the data set to be used.
c
c AN(1) & AN(2) are atomic numbers identifying the atoms forming the
c molecule.
c
c CHARGE (+/- integer) is the charge on the molecule (=0 for neutral).
c If(CHARGE.ne.0) use Watson's(JMS 1980) charge-modified reduced mass.
c
c NISTP is the number of isotopomers to be simultaneously considered.
c
c NSTATES is the number of electronic states associated with the data
c set to be analysed: NSTATES = 1 for fits to IR/MW and/or
c fluorescence data for a single electronic state, while
c NSTATES > 1 for multi-state fits.
c Upper states of fluorescence series NOT included in this count.
c
c DATAFILE is the (character variable) name of the file containing the
c experimental data to be used in the fit. If it is not located in
c the current directory, the name 'DATAFILE' must include the
c relative path. The valiable name may (currently) consist of up to
c 40 characters. READ ON A SEPARATE LINE!
c
c !! To make predictions using a completely specified set of parameters,
c the input value of parameter DATAFILE must be 'MAKEPRED'
c
c WRITFILE is the (character variable) name of the file to which the
c output will be written. Channel-6 outut goes to WRITFILE.6,
c channel-7 output to WRITFILE.7, channel-8 to WRITFILE.8, ... etc.
c If not in the current directory, the name 'WRITFILE' must include the
c relative path. The valiable name may (currently) consist of up to
c 40 characters, enclosed in single quotes, with no leading spaces.
c=======================================================================
READ(5,*) AN(1), AN(2), CHARGE, NISTP, NSTATES
READ(5,*) DATAFILE
READ(5,*) WRITFILE
c=======================================================================
c** These statements construct and define the names of output files
c associated with WRITE's to channels 6-10 used by the program.
WRITE(FN6,'(2A)') WRITFILE(1:lnblnk(WRITFILE)),'.6'
WRITE(FN7,'(2A)') WRITFILE(1:lnblnk(WRITFILE)),'.7'
WRITE(FN8,'(2A)') WRITFILE(1:lnblnk(WRITFILE)),'.8'
WRITE(FN20,'(2A)') WRITFILE(1:lnblnk(WRITFILE)),'.20'
WRITE(FN22,'(2A)') WRITFILE(1:lnblnk(WRITFILE)),'.22'
WRITE(FN30,'(2A)') WRITFILE(1:lnblnk(WRITFILE)),'.30'
OPEN(UNIT=6,FILE=FN6)
OPEN(UNIT=7,FILE=FN7)
OPEN(UNIT=8,FILE=FN8)
OPEN(UNIT=20,FILE=FN20)
OPEN(UNIT=22,FILE=FN22)
OPEN(UNIT=30,FILE=FN30)
MKPRED= 0
IF(DATAFILE.EQ.MAKEPRED) THEN
MKPRED= 1
ENDIF
c-----------------------------------------------------------------------
c UCUTOFF Neglect any input data with uncertainties > UCUTOFF (cm-1)
c
c NOWIDTHS > 0 causes the program to ignore any tunneling widths in
c the data set.
c <= 0 causes the program to fit to tunneling widths
c < 0 use simple version of dWdP, ignoring the partial
c derivative of t_vib which involves k = 1 phase integral
c IROUND specifies the level of rounding inside NLLSSRR if:
c > 0 : requires that Sequential Rounding & Refitting be
c performed, with each parameter being rounded at the
c IROUND'th sig. digit of its local uncertainty.
c <=0 : simply stops after full convergence (without rounding).
c
c ROBUST > 0 (integer) causes "Robust" least-squares weighting (as per
c Watson [J.Mol.Spectrosc. 219, 326 (2003)] to be used
c = 0 uses normal data weights 1/[uncertainty(i)]**2
c
c LPRINT specifies the level of printing inside NLLSSRR if:
c = 0 : no print except for failed convergence.
c < 0 : only converged, unrounded parameters, PU & PS's
c >= 1 : print converged parameters, PU & PS's
c >= 2 : also print parameter change each rounding step
c >= 3 : also indicate nature of convergence
c >= 4 : also print convergence tests on each cycle
c >= 5 : also parameters changes & uncertainties, each cycle
c
c PRINP > 0 causes a summary of the input data to be printed before
c the fitting starts. Normally set =0 unless troubleshooting
c=======================================================================
READ(5,*) UCUTOFF, NOWIDTHS, IROUND, ROBUST, LPRINT, PRINP
c=======================================================================
c!!!
cc IF(NOWIDTHS.LE.0) THEN
cc WRITE(FN32,'(2A)') WRITFILE(1:lnblnk(WRITFILE)),'.32'
cc OPEN(UNIT=32, FILE= FN32)
cc ENDIF
c!!!
I= 999
WRITE(6,601) NISTP
DO ISOT= 1,NISTP
c
c** Read the mass numbers of the atoms in each of the isotopomers
c
c MN(i,ISOT) is the mass number for atom with atomic number AN(i)
c [NOTE: be sure order of MN values consistent with that of AN's].
c Choosing it .ne. value for some known isotope if that species
c causes the average atomic mass to be used.
c=======================================================================
READ(5,*) MN(1,ISOT), MN(2,ISOT)
c=======================================================================
I= MIN(I,MN(1,ISOT),MN(2,ISOT))
CALL MASSES(AN(1),MN(1,ISOT),CATOM,GELGS(1,ISOT),
1 GNS(1,ISOT),ZMASS(1,ISOT),ABUND(1,ISOT))
IF(ISOT.EQ.1) NAME(1)= CATOM
CALL MASSES(AN(2),MN(2,ISOT),CATOM,GELGS(2,ISOT),
1 GNS(2,ISOT),ZMASS(2,ISOT),ABUND(2,ISOT))
IF(ISOT.EQ.1) NAME(2)= CATOM
IF((AN(1).EQ.1).AND.(MN(1,ISOT).GT.3)) MN(1,ISOT)=MN(1,ISOT)-3
IF((AN(2).EQ.1).AND.(MN(2,ISOT).GT.3)) MN(2,ISOT)=MN(2,ISOT)-3
ZMASS(3,ISOT)= (ZMASS(1,ISOT)*ZMASS(2,ISOT))/
1 (ZMASS(1,ISOT)+ZMASS(2,ISOT)-CHARGE*ZMASE)
WRITE(6,602) NAME(1),MN(1,ISOT),NAME(2),MN(2,ISOT),
1 (ZMASS(J,ISOT),J=1,3)
RSQMU(ISOT)= DSQRT(ZMASS(3,1)/ZMASS(3,ISOT))
ENDDO
c... end of loop over isotopologues ....................................
IF(I.EQ.0) WRITE(6,603)
IF(CHARGE.NE.0) WRITE(6,597) CHARGE
WRITE(6,599) DATAFILE,Fqb
cc WRITE(6,*)
IF(AN(1).EQ.AN(2)) WRITE(6,604)
599 FORMAT(/' Use experimental data input file: ',a30/' Uncertainties
1 for transitions involving quasibound levels modified to):'/10x,
2 'SQRT{(u(i;exp)**2 + (',f5.2,'*width)**2}')
597 FORMAT(1x,67('-')/' Since this is an ion with charge',SP,i3,
1 ", use Watson's charge-modified reduced mass.")
601 FORMAT(2X,'Input data for',I3,' isotopomer(s)'/2X,16('**')/2X,
1 ' Isotopomer Mass of atom-1 Mass of atom-2 Reduced
2 mass'/ 2X,'----------------- ',3(' --------------'))
602 FORMAT(2X,A2,'(',I3,') - ',A2,'(',I3,')',3(3X,F14.9))
603 FORMAT(' Note that (Mass Number) = 0 causes the average atomi
1c mass to be used.')
604 FORMAT(' For homonuclear diatomics, BO correction terms are the s
1ame for both atoms.'/' Only the first set of correction terms wil
2l be used, UA(R) and TA(R),'/' with a mass scaling factor equal
3 to the sum of the two individual terms.')
c
DO ISTATE= 1,NSTATES
c-----------------------------------------------------------------------
c** Read parameters to characterize state & possibly restrict data used
c SLABL(s) is a 2-character alphameric label enclosed in single quotes
c to identify the electronic state; e.g., 'X0', 'A1', ... etc.
c IOMEG(s) .GE.0 is electronic angular momentum of singlet state with
c projection quantum number Lambda= IOMEG
c IOMEG(s) .EQ. -1 if it indicates a doublet SIGMA electronic state
c [other spin multiplets not yet coded]
c IOMEG(s) .EQ. -2 indicated that the centrifugal potential strength
c is to be scaled by [J(J+1) + 2]
c V(MIN/MAX)(s) Neglect data for electronic state vibrational levels
c outside the range VMIN to VMAX.
c JTRUNC(s) data with J > JTRUNC are not included in the fit.
c EFSEL(s) allows a user to consider data for:
c * ONLY the e-parity levels of this state, if EFSEL > 0
c * ONLY the f-parity levels of this state, if EFSEL < 0
c * BOTH e- and f-parity levels of thsi state, if EFSEL = 0
c=======================================================================
READ(5,*) SLABL(ISTATE), IOMEG(ISTATE), VMIN(ISTATE,1),
1 VMAX(ISTATE,1), JTRUNC(ISTATE), EFSEL(ISTATE)
c======================================================================
IF(NISTP.GT.1) THEN
DO ISOT= 2, NISTP
VMIN(ISTATE,ISOT)= VMIN(ISTATE,1)
VMAX(ISTATE,ISOT)= INT((VMAX(ISTATE,1)+1.0d0)/
1 RSQMU(ISOT)-0.5d0)
ENDDO
IF(VMAX(ISTATE,1).LT.0)
c** If desired, read separate upper bound level for each isotopologue
c=======================================================================
1 READ(5,*) (VMAX(ISTATE,ISOT), ISOT= 1, NISTP)
c=======================================================================
ENDIF
c+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
CALL READPOT(ISTATE,SLABL,OSEL)
c+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
c** These statements construct and define the names of output files
c associated with WRITE's to channels 6-10 used by the program.
IF(OSEL(ISTATE).GT.0) THEN
WRITE(FN10,'(2A)') WRITFILE(1:lnblnk(WRITFILE)),'.10'
WRITE(FN11,'(2A)') WRITFILE(1:lnblnk(WRITFILE)),'.11'
OPEN(UNIT=10,FILE=FN10)
OPEN(UNIT=11,FILE=FN11)
IF(NUA(ISTATE).GE.0) THEN
WRITE(FN12,'(2A)') WRITFILE(1:lnblnk(WRITFILE)),'.12'
OPEN(UNIT=12, FILE=FN12)
ENDIF
IF(NUB(ISTATE).GE.0) THEN
WRITE(FN13,'(2A)') WRITFILE(1:lnblnk(WRITFILE)),'.13'
OPEN(UNIT=13,FILE=FN13)
ENDIF
IF(NTA(ISTATE).GE.0) THEN
WRITE(FN14,'(2A)') WRITFILE(1:lnblnk(WRITFILE)),'.14'
OPEN(UNIT=14,FILE=FN14)
ENDIF
IF(NTB(ISTATE).GE.0) THEN
WRITE(FN15,'(2A)') WRITFILE(1:lnblnk(WRITFILE)),'.15'
OPEN(UNIT=15,FILE=FN15)
ENDIF
IF(NwCFT(ISTATE).GE.0) THEN
WRITE(FN16,'(2A)') WRITFILE(1:lnblnk(WRITFILE)),'.16'
OPEN(UNIT=16,FILE=FN16)
ENDIF
ENDIF
PASok(ISTATE)= 1
IF(PSEL(ISTATE).EQ.6) PASok(ISTATE)= 0
c** Call VGEN to prepare parameters for output in WRITEPOT
IF(PSEL(ISTATE).EQ.2) CALL VGEN(ISTATE,1.0d0,VDIST,BETADIST,0)
ENDDO
c** Now write summary of the initial potential parameters for each state
CALL WRITEPOT(1,SLABL,NAME,DECM,PV,PU,PS)
c
c** Now ... count potential parameters of various types for each state
c=======================================================================
c** Counters for numbers of potential parameters of different types for
c each state
c COMMON /BLKCOUNT/TOTPOTPAR,POTPARI,POTPARF,UAPARI,UAPARF,
c 1 UBPARI,UBPARF,TAPARI,TAPARF,TBPARI,TBPARF,LDPARI,LDPARF
c=======================================================================
TOTPOTPAR= 0
IPV= 0
DO 90 ISTATE= 1,NSTATES
IF((PSEL(ISTATE).EQ.0).OR.(PSEL(ISTATE).EQ.-2)) GOTO 90
IF(PSEL(ISTATE).EQ.-1) THEN
c... When using band constants for this state ... count them and label
c first and last for each level of each isotopologue ...
DO ISOT= 1, NISTP
DO I= VMIN(ISTATE,ISOT),VMAX(ISTATE,ISOT)
IF(NBC(I,ISOT,ISTATE).GT.0) THEN
BCPARI(I,ISOT,ISTATE)= IPV+1
DO J= 1,NBC(I,ISOT,ISTATE)
IPV= IPV+1
IFXPV(IPV)= 0
PV(IPV)= 0.d0
PU(IPV)= 0.d0
ENDDO
BCPARF(I,ISOT,ISTATE)= IPV
ENDIF
ENDDO
ENDDO
GOTO 90
ENDIF
c... For all types of fitted potential, count Re
IPV= IPV+ 1
POTPARI(ISTATE)= IPV
POTPARF(ISTATE)= IPV
IFXPV(IPV)= IFXRe(ISTATE)
UAPARI(ISTATE)= 0
UAPARF(ISTATE)= 0
UBPARI(ISTATE)= 0
UBPARF(ISTATE)= 0
TAPARI(ISTATE)= 0
TAPARF(ISTATE)= 0
TBPARI(ISTATE)= 0
TBPARF(ISTATE)= 0
LDPARI(ISTATE)= 0
LDPARF(ISTATE)= 0
HPARF(ISTATE)= 0
c... For all cases, except GPEF (where it doesn't appear), count De
IF(PSEL(ISTATE).LT.6) THEN
IFXPV(IPV)= IFXDe(ISTATE)
IPV= IPV+ 1
POTPARF(ISTATE)= IPV
IFXPV(IPV)= IFXRe(ISTATE)
ENDIF
IF((PSEL(ISTATE).GE.2).and.(PSEL(ISTATE).LE.5)) THEN
c... For MLJ/MLR family, count long-range parameters: first count Cm's
DO J= 1,NCMM(ISTATE)
c... additional Aubert-Frecon{3,6,6,8,8} parameters included in this count
IPV= IPV+ 1
POTPARF(ISTATE)= IPV
IFXPV(IPV)= IFXCm(J,ISTATE)
IF(IFXPV(IPV).GT.1) THEN
c!!! If constraining one or more Cm to be fixed at same value as for
c an earlier (smaller ISTATE) state ....
WRITE(6,610) IPV,IFXPV(IPV)
610 FORMAT('** Constrain PV(',i3,') = PV(',I3,') in the fits')
ENDIF
ENDDO
ENDIF
c... Now count [exponent] \beta_i expansion coefficients
J=0
IF(NSpow(ISTATE).LT.0) J=1
DO I= J,MAX0(NSpow(ISTATE),NLpow(ISTATE))
IPV= IPV+ 1
POTPARF(ISTATE)= IPV
IFXPV(IPV)= IFXBETA(I,ISTATE)
ENDDO
IF(NUA(ISTATE).GE.0) THEN
c... Count adiabatic parameters for atom A (if appropriate)
UAPARI(ISTATE)= IPV + 1
DO J= 0,NUA(ISTATE)
IPV= IPV+ 1
UAPARF(ISTATE)= IPV
IFXPV(IPV)= IFXUA(J,ISTATE)
ENDDO
ENDIF
IF(NUB(ISTATE).GE.0) THEN
c... Count adiabatic parameters for atom B (if appropriate)
UBPARI(ISTATE)= IPV + 1
DO J= 0,NUB(ISTATE)
IPV= IPV+ 1
UBPARF(ISTATE)= IPV
IFXPV(IPV)= IFXUB(J,ISTATE)
ENDDO
ENDIF
IF(NTA(ISTATE).GE.0) THEN
c... Count centrifugal BOB parameters for atom A (if appropriate)
TAPARI(ISTATE)= IPV + 1
DO J= 0,NTA(ISTATE)
IPV= IPV+ 1
TAPARF(ISTATE)= IPV
IFXPV(IPV)= IFXTA(J,ISTATE)
ENDDO
ENDIF
IF(NTB(ISTATE).GE.0) THEN
c... Count centrifugal BOB parameters for atom B (if appropriate)
TBPARI(ISTATE)= IPV + 1
DO J= 0,NTB(ISTATE)
IPV= IPV+ 1
TBPARF(ISTATE)= IPV
IFXPV(IPV)= IFXTB(J,ISTATE)
ENDDO
ENDIF
IF(NwCFT(ISTATE).GE.0) THEN
c... Count Lambda/doublet-sigma doubling parameters (if appropriate)
LDPARI(ISTATE)= IPV + 1
DO J= 0,NwCFT(ISTATE)
IPV= IPV+ 1
LDPARF(ISTATE)= IPV
IFXPV(IPV)= IFXwCFT(J,ISTATE)
ENDDO
ENDIF
HPARF(ISTATE)= IPV
c..... end of parameter count/label loop!
90 CONTINUE
TOTPOTPAR= IPV
IF(TOTPOTPAR.GT.HPARMX) THEN
WRITE(6,626) TOTPOTPAR,HPARMX
STOP
ENDIF
NPTOT= TOTPOTPAR
NFPAR= 0
c** Count total free Hamiltonian fitting parameters
DO IPV= 1, TOTPOTPAR
IF(IFXPV(IPV).LE.0) NFPAR= NFPAR+ 1
ENDDO
c------------ Finished counting Hamiltonian Parameters------------------
c+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
c** Call subroutine to input experimental data in specified band-by-band
c format, and do bookkeeping to characterize amounts of data of each
c type.
c+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
IF(MKPRED.LE.0) OPEN(UNIT= 4, STATUS= 'OLD', FILE= DATAFILE)
c** when COMMON blocks check out ... introduce MKPRED option ......
IF(MKPRED.GT.0) THEN
WRITE(FN4,'(2A)') WRITFILE(1:lnblnk(WRITFILE)),'.4'
OPEN(UNIT= 4, FILE= FN4)
IF(UCUTOFF.LT.1.d0) UCUTOFF= 1.d0
CALL MKPREDICT(NSTATES,NDAT)
REWIND(4)
ENDIF
CALL READATA(NSTATES,PASok,UCUTOFF,JTRUNC,EFSEL,VMIN,VMAX,NDAT,
1 NOWIDTHS,PRINP)
NTVALL(0)= 0
DO ISTATE= 1,NSTATES
IF(PSEL(ISTATE).EQ.-2) THEN
c... If this state to be represented by term values, determine the number
c and add them to the parameter count
NTVI(ISTATE)= NPTOT+ 1
CALL TVSORT(ISTATE,NPTOT,VMAX,NTVALL,TVNAME)
NTVALL(0)= NTVALL(0) + NTVALL(ISTATE)
IF(NTVALL(ISTATE).GT.0) THEN
NTVF(ISTATE)= NPTOT
ENDIF
ENDIF
ENDDO
c** Add number of fluorescence series origins to total parameter count
c and set initial values of any fluorescence series origins to zero.
IF(NFSTOT.GT.0) THEN
NFS1= NPTOT+ 1
NPTOT= NPTOT+ NFSTOT
ENDIF
c** Set the energy convergence criterion to be 1/100th of the smallest
c experimental uncertainty. [UCUTOFF reset by READATA to that min. unc.]
DO ISTATE=1,NSTATES
EPS(ISTATE)= DMIN1(UCUTOFF/100.0d0,1.d-06)
WRITE(6,638) SLABL(ISTATE), EPS(ISTATE)
c** Initialize the dissociation energy ????
DECM(ISTATE)= 0.0d0
ENDDO
IF(IROUND.NE.0) WRITE(6,685) IABS(IROUND)
IF(IROUND.GT.0) WRITE(6,686)
IF(IROUND.LT.0) WRITE(6,687)
IF(ROBUST.GT.0) THEN
ROBUST= 2
WRITE(6,596)
ELSE
WRITE(6,598)
ENDIF
596 FORMAT(/" Fit uses Watson's",' "Robust" data weighting [J.Mol/Spec
1trosc. 219, 326 (2003)] '/20x,'1/[{unc(i)}^2 + {calc.-obs.}^2/3]')
598 FORMAT(/' Fit uses standard 1/[uncertainty(i)]**2 data weighting
1')
626 FORMAT(/' *** Dimension Error *** [(total No. Hamiltonian parmaete
1rs)=',i4,'] > HPARMX=',i4)
638 FORMAT(' State ',A2,' Energy Convergence criterion EPS is',
1 1PD8.1,' cm-1')
685 FORMAT(/' Apply "Sequential Rounding & Refitting" at digit-',
1 i1,' of the (local) parameter')
686 FORMAT(4x,'uncertainty, selecting remaining parameter with largest
1 relative uncertainty')
687 FORMAT(4x,'uncertainty, proceeding sequentially from the LAST para
1meter to the FIRST.')
flush(6)
c+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
c** Now Generate internal NLLSSRR variables {PV} from the external ones
CALL MAPPAR(NISTP,PV,0)
SIROUND= IROUND
IROUND= 0
IF((NFSTOT.GT.0).OR.(NTVALL(0).GT.0)) THEN
c** If HAVE fluorescence series ... first fix ALL potential parameters
c and fit to determine the series origins, and only THEN free potential
c parameters too. First, save read-in values of 'IF(fix)' parameters
DO I= 1,TOTPOTPAR
SIFXPV(I)= IFXPV(I)
IFXPV(I)= 1
ENDDO
DO I= TOTPOTPAR+1,NPTOT
IFXPV(I)= 0
PV(I)= 0.d0
IF(IFXFS(I-TOTPOTPAR).GT.0) IFXPV(I)= 1
ENDDO
c** Call NLLSSRR to get Fluorescence series origins ....
c+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
CALL NLLSSRR(COUNTOT,NPTOT,NPARMX,IROUND,ROBUST,LPRINT,IFXPV,
1 FREQ,UFREQ,DFREQ,PV,PU,PS,CM,TSTPS,TSTPU,DSE)
c+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
c... Now reset "IFX(fix)" parameters to read-in values ... & proceed ..
DO I= 1,TOTPOTPAR
IFXPV(I)= SIFXPV(I)
ENDDO
c** Now, set TVALUE values & reset parameter array for global fit
DO I= TOTPOTPAR+1,NPTOT
TVALUE(I-TOTPOTPAR)= PV(I)
IFXPV(I)= 0
IF(IFXFS(I-TOTPOTPAR).GT.0) THEN
write(6,888) I-TOTPOTPAR,TVALUE(I-TOTPOTPAR),
1 IFXFS(I-TOTPOTPAR),TVALUE(IFXFS(I-TOTPOTPAR))
888 format(/' Following FS fit reset T(',i3,')=',f12.4,
1 ' equal T(',I3,')=', F12.4)
TVALUE(I-TOTPOTPAR)= TVALUE(IFXFS(I-TOTPOTPAR))
IFXPV(I)= 1
ENDIF
ENDDO
NFPAR= NFPAR+ NFSTOT+ NTVALL(0)
CALL MAPPAR(NISTP,PV,0)
ENDIF
c--- End of section to determine preliminary values of any fluorescence
c series origins
c+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
c** Call subroutine NLLSSRR to calculate converged parameters from trial
c values and spectroscopic data.
c+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
CALL NLLSSRR(COUNTOT,NPTOT,NPARMX,IROUND,ROBUST,LPRINT,IFXPV,
1 FREQ,UFREQ,DFREQ,PV,PU,PS,CM,TSTPS,TSTPU,DSE)
c+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
IF(SIROUND.NE.0) THEN
c** If SRR rounding is to be performed, first save global uncertainties
DO I= 1, NPTOT
PUSAV(I)= PU(I)
PSSAV(I)= PS(I)
ENDDO
c** Perform group rounding of all term values and/or fluorescence series
c origins in single step
IF((NFSTOT.GT.0).OR.(NTVALL(0).GT.0)) THEN
IROUND= IABS(SIROUND) + 1
CALL GPROUND(IROUND,NPTOT,NPARMX,TOTPOTPAR+1,NPTOT,
1 LPRINT,IFXPV,PV,PU)
ENDIF
c ... and then call NLLSSRR again to sequentially round remaining parm.
IROUND= SIROUND
CALL NLLSSRR(COUNTOT,NPTOT,NPARMX,IROUND,ROBUST,LPRINT,IFXPV,
1 FREQ,UFREQ,DFREQ,PV,PU,PS,CM,TSTPS,TSTPU,DSE)
c ... finally, reset all parameter uncertainties at pre-rounding values
DO I= 1, NPTOT
PU(I)= PUSAV(I)
PS(I)= PSSAV(I)
ENDDO
c ... renormalize DSE relative value for to ALL fitting parameters free
DSE= DSE*DSQRT(DFLOAT(COUNTOT- (NFPAR- NFSTOT- NTVALL(0)))/
1 DFLOAT(COUNTOT- NFPAR))
ENDIF
c** Writing out the general information of the fit.
c-----------------------------------------------------------------------
WRITE(6,690)
WRITE(6,691) NFPAR,COUNTOT,DSE
c-----------------------------------------------------------------------
c** Writing out the fluorescence band results.
c-----------------------------------------------------------------------
IF(NFSTOT.GT.0) THEN
WRITE(6,690)
WRITE(6,692) NFSTOT
J= NPTOT - NFSTOT
DO I= 1,NFSTOT
WRITE(6,694) VP(FSBAND(I)),VPP(FSBAND(I)),
1 EFP(IFIRST(FSBAND(I))),ISTP(FSBAND(I)),TVALUE(J+I),
2 PU(J+I),PS(J+I)
ENDDO
ENDIF
DO ISTATE= 1, NSTATES
IF(PSEL(ISTATE).EQ.-2) THEN
c** For states represented by independent term values for each level ...
WRITE(6,690)
WRITE(6,696) SLABL(ISTATE),NTVALL(ISTATE)
WRITE(6,698) (TVNAME(I),PV(I),PU(I),PS(I),I=
1 NTVI(ISTATE),NTVF(ISTATE))
ELSEIF(PSEL(ISTATE).GT.0) THEN
c** Calculation of the uncertainties for Te for each potential require
c elements from the correlation matrix.
IF((IFXDE(1).LE.0).AND.(IFXDE(ISTATE).LE.0)) THEN
DECM(ISTATE)= CM(1,POTPARI(ISTATE))
ELSE
DECM(ISTATE)= 0.0d0
ENDIF
ENDIF
ENDDO
690 FORMAT(/,1X,34('=='))
691 FORMAT(' For fit of',I5,' parameters to',I6,
1 ' transitions, DSE=',G15.8)
692 FORMAT(' The following',I5,' Fluorescence Series Origins were det
1ermined'/1x,30('--')/" ( v', J', p'; ISTP)",4x,'T(value)',4x,
2 'Uncertainty Sensitivity'/1x,30('--'))
cc694 FORMAT(3X,'(',I3,',',I3,',',SP,I3,SS,';',I2,')',1X,1PD19.10,
694 FORMAT(2X,'(',I4,',',I3,',',SP,I3,SS,';',I2,')',1X,F15.6,
1 1PD11.1,D12.1)
696 FORMAT(' State ',A2,' represented by the',I5,' individual term va
1lues:'/1x,33('--')/" T(es: v', J', p';IS) #dat",4x,'T(value)',4x,
2 'Uncertainty Sensitivity'/1x,33('--'))
698 FORMAT(2X,A24,1PD19.10,D11.1,D12.1)
c+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
c** Call subroutine MAPPAR to convert internal NLLSSRR parameter array
c back into external (logical) variable system.
c+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
CALL MAPPAR(NISTP,PV,1)
c+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
c** Call subroutine VGEN to generate the potential function from the
c final calculated converged parameters.
c+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
DO ISTATE= 1,NSTATES
IF(PSEL(ISTATE).GT.0) THEN
RMINT= RD(1,ISTATE)
RMAXT= RD(NDATPT(ISTATE),ISTATE)
RHT= RD(2,ISTATE) - RD(1,ISTATE)
nPointSR(ISTATE)= RMINT/RHT
IF(OSEL(ISTATE) .NE. 0) THEN
IF(RMAXT .GT. 100.0) THEN
nPointLR(ISTATE)= 0
ELSE
nPointLR(ISTATE)= (100.0-RMAXT)
& /(RHT*OSEL(ISTATE))
ENDIF
ENDIF
CALL VGEN(ISTATE,-1.0d0,VDIST,BETADIST,0)
IF(OSEL(ISTATE).NE.0) THEN
DO I= 1,nPointSR(ISTATE),OSEL(ISTATE)
c ... generate potential & exponent values in inner extrapolation region
RDIST= RHT*DBLE(I-1)
CALL VGEN(ISTATE,RDIST,VDIST,BETADIST,0)
Vsr(I,ISTATE)= VDIST
Bsr(I,ISTATE)= BETADIST
ENDDO
DO I= 1,nPointLR(ISTATE)
c ... generate potential & exponent values in outer extrapolation region
RDIST= RMAXT + RHT*DBLE(I*OSEL(ISTATE))
CALL VGEN(ISTATE,RDIST,VDIST,BETADIST,0)
Plr(I,ISTATE)= VDIST
Blr(I,ISTATE)= BETADIST
ENDDO
ENDIF
ENDIF
ENDDO
c+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
c** Call subroutine to print out a summary of the converged and fixed
c values to standard output (channel-6).
c+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
CALL WRITEPOT(2,SLABL,NAME,DECM,PV,PU,PS)
c+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
c** If chosen, output file(s) will be created for the export of the
c generated functions: V, BETAFX, UAR/UBR, or TAR/TBR and their
c respective uncertainties.
DO ISTATE= 1, NSTATES
IF(OSEL(ISTATE).GT.0) THEN
IF(PSEL(ISTATE).GT.0) THEN
c+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
c** Call subroutine to print out the generated functions and their
c respective uncertainties.
c+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
CALL FUNUNC(ISTATE,WRITFILE,OSEL,PU,CM)
c+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
ELSE
DO I= 1,NDATPT(NSTATES),OSEL(ISTATE)
WRITE(18,900) RD(I,ISTATE),VPOT(I,NSTATES)
ENDDO
ENDIF
ENDIF
ENDDO
c+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
c** Call subroutine to print out summary of dimensionless standard
c errors on a band-by-band basis, and (if desired) print [obs.-calc.]
c values to channel-8.
c+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
CALL DIFFSTATS(NSTATES,ROBUST,MKPRED)
c+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
STOP
900 FORMAT(5X,G18.8,5X,G18.8)
END
c23456789 123456789 123456789 123456789 123456789 123456789 123456789 12
c***********************************************************************
SUBROUTINE MASSES(IAN,IMN,NAME,GELGS,GNS,MASS,ABUND)
c***********************************************************************
c** For isotope with (input) atomic number IAN and mass number IMN,
c return (output): (i) as the right-adjusted 2-character variable NAME
c the alphabetic symbol for that element, (ii) the ground state
c electronic degeneracy GELGS, (iii) the nuclear spin degeneracy GNS,
c (iv) the atomic mass MASS [amu], and (v) the natural isotopic
c abundance ABUND [in percent]. GELGS values based on atomic states
c in Moore's "Atomic Energy Level" tables, the isotope masses are taken
c from the 2003 mass table [Audi, Wapstra & Thibault, Nucl.Phys. A729,
c 337-676 (2003)] and other quantities from Tables 6.2 and 6.3 of
c "Quantities, Units and Symbols in Physical Chemistry", by Mills et
c al. (Blackwell, 2'nd Edition, Oxford, 1993).
c** If the input value of IMN does not equal one of the tabulated values
c for atomic species IAN, return the abundance-averaged standard atomic
c weight of that atom and set GNS=-1 and ABUND=-1.
c COPYRIGHT 2005-2010
c** By R.J. Le Roy (with assistance from G.T. Kraemer & J.Y. Seto).
c Last modified 25 July 2010 (added proton, d, t)
c***********************************************************************
REAL*8 zm(123,0:10),mass,ab(123,10),abund
INTEGER i,ian,imn,gel(123),nmn(123),mn(123,10),ns2(123,10),
1 gelgs, gns
CHARACTER*2 NAME,AT(123)
c
DATA at(1),gel(1),nmn(1),(mn(1,i),i=1,6)/' H',2,6,1,2,3,4,5,6/
DATA (zm(1,i),i=0,6)/1.00794d0, 1.00782503207d0, 2.0141017778d0,
1 3.0160492777d0,1.00727646677d0,2.013553212724d0,
2 3.0155007134d0/
DATA (ns2(1,i),i=1,3)/1,2,1/
DATA (ab(1,i),i=1,3)/99.985d0,0.015d0,0.d0/
c
DATA at(2),gel(2),nmn(2),(mn(2,i),i=1,2)/'He',1,2,3,4/
DATA (zm(2,i),i=0,2)/4.002602d0, 3.0160293191d0, 4.00260325415d0/
DATA (ns2(2,i),i=1,2)/1,0/
DATA (ab(2,i),i=1,2)/0.000137d0,99.999863d0/
c
DATA at(3),gel(3),nmn(3),(mn(3,i),i=1,2)/'Li',2,2,6,7/
DATA (zm(3,i),i=0,2)/6.941d0, 6.015122795d0, 7.01600455d0/
DATA (ns2(3,i),i=1,2)/2,3/
DATA (ab(3,i),i=1,2)/7.5d0,92.5d0/
c
DATA at(4),gel(4),nmn(4),(mn(4,i),i=1,1)/'Be',1,1,9/
DATA (zm(4,i),i=0,1)/9.012182d0, 9.0121822d0/
DATA (ns2(4,i),i=1,1)/3/
DATA (ab(4,i),i=1,1)/100.d0/
c
DATA at(5),gel(5),nmn(5),(mn(5,i),i=1,2)/' B',2,2,10,11/
DATA (zm(5,i),i=0,2)/10.811d0, 10.0129370d0, 11.0093054d0/
DATA (ns2(5,i),i=1,2)/6,3/
DATA (ab(5,i),i=1,2)/19.9d0,80.1d0/
c
DATA at(6),gel(6),nmn(6),(mn(6,i),i=1,3)/' C',1,3,12,13,14/
DATA (zm(6,i),i=0,3)/12.011d0, 12.d0, 13.0033548378d0,
1 14.003241989d0/
DATA (ns2(6,i),i=1,3)/0,1,0/
DATA (ab(6,i),i=1,3)/98.90d0,1.10d0, 0.d0/
c
DATA at(7),gel(7),nmn(7),(mn(7,i),i=1,2)/' N',4,2,14,15/
DATA (zm(7,i),i=0,2)/14.00674d0, 14.0030740048d0, 15.0001088982d0/
DATA (ns2(7,i),i=1,2)/2,1/
DATA (ab(7,i),i=1,2)/99.634d0,0.366d0/
c
DATA at(8),gel(8),nmn(8),(mn(8,i),i=1,3)/' O',5,3,16,17,18/
DATA (zm(8,i),i=0,3)/15.9994d0, 15.99491461956d0, 16.99913170d0,
1 17.9991610d0/
DATA (ns2(8,i),i=1,3)/0,5,0/
DATA (ab(8,i),i=1,3)/99.762d0, 0.038d0, 0.200d0/
c
DATA at(9),gel(9),nmn(9),(mn(9,i),i=1,1)/' F',4,1,19/
DATA (zm(9,i),i=0,1)/18.9984032d0, 18.99840322d0/
DATA (ns2(9,i),i=1,1)/1/
DATA (ab(9,i),i=1,1)/100.d0/
c
DATA at(10),gel(10),nmn(10),(mn(10,i),i=1,3)/'Ne',1,3,20,21,22/
DATA (zm(10,i),i=0,3)/20.1797d0, 19.9924401754d0, 20.99384668d0,
1 21.991385114d0/
DATA (ns2(10,i),i=1,3)/0,3,0/
DATA (ab(10,i),i=1,3)/90.48d0, 0.27d0, 9.25d0/
c
DATA at(11),gel(11),nmn(11),(mn(11,i),i=1,1)/'Na',2,1,23/
DATA (zm(11,i),i=0,1)/22.989768d0, 22.9897692809d0/
DATA (ns2(11,i),i=1,1)/3/
DATA (ab(11,i),i=1,1)/100.d0/
c
DATA at(12),gel(12),nmn(12),(mn(12,i),i=1,3)/'Mg',1,3,24,25,26/
DATA (zm(12,i),i=0,3)/24.3050d0, 23.985041700d0, 24.98583692d0,
1 25.982592929d0/
DATA (ns2(12,i),i=1,3)/0,5,0/
DATA (ab(12,i),i=1,3)/78.99d0, 10.00d0, 11.01d0/
c
DATA at(13),gel(13),nmn(13),(mn(13,i),i=1,1)/'Al',2,1,27/
DATA (zm(13,i),i=0,1)/26.981539d0, 26.98153863d0/
DATA (ns2(13,i),i=1,1)/5/
DATA (ab(13,i),i=1,1)/100.d0/
c
DATA at(14),gel(14),nmn(14),(mn(14,i),i=1,3)/'Si',1,3,28,29,30/
DATA (zm(14,i),i=0,3)/28.0855d0, 27.9769265325d0, 28.976494700d0,
1 29.97377017d0/
DATA (ns2(14,i),i=1,3)/0,1,0/
DATA (ab(14,i),i=1,3)/92.23d0, 4.67d0, 3.10d0/
DATA at(15),gel(15),nmn(15),(mn(15,i),i=1,1)/' P',4,1,31/
DATA (zm(15,i),i=0,1)/30.973762d0, 30.97376163d0/
DATA (ns2(15,i),i=1,1)/1/
DATA (ab(15,i),i=1,1)/100.d0/
c
DATA at(16),gel(16),nmn(16),(mn(16,i),i=1,4)/' S',5,4,32,33,34,36/
DATA (zm(16,i),i=0,4)/32.066d0, 31.97207100d0, 32.97145876d0,
1 33.96786690d0, 35.96708076d0/
DATA (ns2(16,i),i=1,4)/0,3,0,0/
DATA (ab(16,i),i=1,4)/95.02d0, 0.75d0, 4.21d0, 0.02d0/
c
DATA at(17),gel(17),nmn(17),(mn(17,i),i=1,2)/'Cl',4,2,35,37/
DATA (zm(17,i),i=0,2)/35.4527d0, 34.96885268d0, 36.96590259d0/
DATA (ns2(17,i),i=1,2)/3,3/
DATA (ab(17,i),i=1,2)/75.77d0, 24.23d0/
c
DATA at(18),gel(18),nmn(18),(mn(18,i),i=1,3)/'Ar',1,3,36,38,40/
DATA (zm(18,i),i=0,3)/39.948d0, 35.967545106d0, 37.9627324d0,
1 39.9623831225d0/
DATA (ns2(18,i),i=1,3)/0,0,0/
DATA (ab(18,i),i=1,3)/0.337d0, 0.063d0, 99.600d0/
c
DATA at(19),gel(19),nmn(19),(mn(19,i),i=1,3)/' K',2,3,39,40,41/
DATA (zm(19,i),i=0,3)/39.0983d0, 38.96370668d0, 39.96399848d0,
1 40.96182576d0/
DATA (ns2(19,i),i=1,3)/3,8,3/
DATA (ab(19,i),i=1,3)/93.2581d0, 0.0117d0, 6.7302d0/
DATA at(20),gel(20),nmn(20),(mn(20,i),i=1,6)/'Ca',1,6,40,42,43,44,
1 46,48/
DATA (zm(20,i),i=0,6)/40.078d0, 39.96259098d0, 41.95861801d0,
1 42.9587666d0, 43.9554818d0, 45.9536926d0, 47.952534d0/
DATA (ns2(20,i),i=1,6)/0,0,7,0,0,0/
DATA (ab(20,i),i=1,6)/96.941d0, 0.647d0, 0.135d0, 2.086d0,
1 0.004d0, 0.187d0/
c
DATA at(21),gel(21),nmn(21),(mn(21,i),i=1,1)/'Sc',4,1,45/
DATA (zm(21,i),i=0,1)/44.955910d0, 44.9559119d0/
DATA (ns2(21,i),i=1,1)/7/
DATA (ab(21,i),i=1,1)/100.d0/
c
DATA at(22),gel(22),nmn(22),(mn(22,i),i=1,5)/'Ti',5,5,46,47,48,49,
1 50/
DATA (zm(22,i),i=0,5)/47.88d0, 45.9526316d0, 46.9517631d0,
1 47.9479463d0, 48.9478700d0, 49.9447912d0/
DATA (ns2(22,i),i=1,5)/0,5,0,7,0/
DATA (ab(22,i),i=1,5)/8.0d0, 7.3d0, 73.8d0, 5.5d0, 5.4d0/
c
DATA at(23),gel(23),nmn(23),(mn(23,i),i=1,2)/' V',4,2,50,51/
DATA (zm(23,i),i=0,2)/50.9415d0, 49.9471585d0, 50.9439595d0/
DATA (ns2(23,i),i=1,2)/12,7/
DATA (ab(23,i),i=1,2)/0.250d0, 99.750d0/
c
DATA at(24),gel(24),nmn(24),(mn(24,i),i=1,4)/'Cr',7,4,50,52,53,54/
DATA (zm(24,i),i=0,4)/51.9961d0, 49.9460442d0, 51.9405075d0,
1 52.9406494d0, 53.9388804d0/
DATA (ns2(24,i),i=1,4)/0,0,3,0/
DATA (ab(24,i),i=1,4)/4.345d0, 83.789d0, 9.501d0, 2.365d0/
c
DATA at(25),gel(25),nmn(25),(mn(25,i),i=1,1)/'Mn',6,1,55/
DATA (zm(25,i),i=0,1)/54.93805d0, 54.9380451d0/
DATA (ns2(25,i),i=1,1)/5/
DATA (ab(25,i),i=1,1)/100.d0/
c
DATA at(26),gel(26),nmn(26),(mn(26,i),i=1,4)/'Fe',9,4,54,56,57,58/
DATA (zm(26,i),i=0,4)/55.847d0, 53.9396105d0, 55.9349375d0,
1 56.9353940d0, 57.9332756d0/
DATA (ns2(26,i),i=1,4)/0,0,1,0/
DATA (ab(26,i),i=1,4)/5.8d0, 91.72d0, 2.2d0, 0.28d0/
c
DATA at(27),gel(27),nmn(27),(mn(27,i),i=1,1)/'Co',10,1,59/
DATA (zm(27,i),i=0,1)/58.93320d0, 58.9331950d0/
DATA (ns2(27,i),i=1,1)/7/
DATA (ab(27,i),i=1,1)/100.d0/
c
DATA at(28),gel(28),nmn(28),(mn(28,i),i=1,5)/'Ni',9,5,58,60,61,62,
1 64/
DATA (zm(28,i),i=0,5)/58.69d0, 57.9353429d0, 59.9307864d0,
1 60.9310560d0, 61.9283451d0, 63.9279660d0/
DATA (ns2(28,i),i=1,5)/0,0,3,0,0/
DATA (ab(28,i),i=1,5)/68.077d0,26.223d0,1.140d0,3.634d0,0.926d0/
c
DATA at(29),gel(29),nmn(29),(mn(29,i),i=1,2)/'Cu',2,2,63,65/
DATA (zm(29,i),i=0,2)/63.546d0, 62.9295975d0,64.9277895d0/
DATA (ns2(29,i),i=1,2)/3,3/
DATA (ab(29,i),i=1,2)/69.17d0, 30.83d0/
c
DATA at(30),gel(30),nmn(30),(mn(30,i),i=1,5)/'Zn',1,5,64,66,67,68,
1 70/
DATA (zm(30,i),i=0,5)/65.40d0, 63.9291422d0, 65.9260334d0,
1 66.9271273d0, 67.9248442d0, 69.9253193d0/
DATA (ns2(30,i),i=1,5)/0,0,5,0,0/
DATA (ab(30,i),i=1,5)/48.6d0, 27.9d0, 4.1d0, 18.8d0, 0.6d0/
c
DATA at(31),gel(31),nmn(31),(mn(31,i),i=1,2)/'Ga',2,2,69,71/
Coxon DATA (zm(31,i),i=0,2)/69.723d0, 68.925581d0, 70.9247073d0/
DATA (zm(31,i),i=0,2)/69.723d0, 68.9255736d0, 70.9247013d0/
DATA (ns2(31,i),i=1,2)/3,3/
DATA (ab(31,i),i=1,2)/60.108d0, 39.892d0/
c
DATA at(32),gel(32),nmn(32),(mn(32,i),i=1,5)/'Ge',1,5,70,72,73,74,
1 76/
DATA (zm(32,i),i=0,5)/72.61d0, 69.9242474d0, 71.9220758d0,
1 72.9234589d0, 73.9211778d0, 75.9214026d0/
DATA (ns2(32,i),i=1,5)/0,0,9,0,0/
DATA (ab(32,i),i=1,5)/21.23d0, 27.66d0, 7.73d0, 35.94d0, 7.44d0/
c
DATA at(33),gel(33),nmn(33),(mn(33,i),i=1,1)/'As',4,1,75/
DATA (zm(33,i),i=0,1)/74.92159d0, 74.9215965d0/
DATA (ns2(33,i),i=1,1)/3/
DATA (ab(33,i),i=1,1)/100.d0/
c
DATA at(34),gel(34),nmn(34),(mn(34,i),i=1,6)/'Se',5,6,74,76,77,78,
1 80,82/
DATA (zm(34,i),i=0,6)/78.96d0, 73.9224764d0, 75.9192136d0,
1 76.9199140d0, 77.9173091d0, 79.9165213d0, 81.9166994d0/
DATA (ns2(34,i),i=1,6)/0,0,1,0,0,0/
DATA (ab(34,i),i=1,6)/0.89d0, 9.36d0, 7.63d0, 23.78d0, 49.61d0,
1 8.73d0/
c
DATA at(35),gel(35),nmn(35),(mn(35,i),i=1,2)/'Br',4,2,79,81/
DATA (zm(35,i),i=0,2)/79.904d0, 78.9183371d0, 80.9162906d0/
DATA (ns2(35,i),i=1,2)/3,3/
DATA (ab(35,i),i=1,2)/50.69d0, 49.31d0/
c
DATA at(36),gel(36),nmn(36),(mn(36,i),i=1,6)/'Kr',1,6,78,80,82,83,
1 84,86/
DATA (zm(36,i),i=0,6)/83.80d0, 77.9203648d0, 79.9163790d0,
1 81.9134836d0, 82.914136d0, 83.911507d0, 85.91061073d0/
DATA (ns2(36,i),i=1,6)/0,0,0,9,0,0/
DATA (ab(36,i),i=1,6)/0.35d0, 2.25d0, 11.6d0, 11.5d0, 57.0d0,
1 17.3d0/
c
DATA at(37),gel(37),nmn(37),(mn(37,i),i=1,2)/'Rb',2,2,85,87/
DATA (zm(37,i),i=0,2)/85.4678d0, 84.911789738d0, 86.909180527d0/
DATA (ns2(37,i),i=1,2)/5,3/
DATA (ab(37,i),i=1,2)/72.165d0, 27.835d0/
c
DATA at(38),gel(38),nmn(38),(mn(38,i),i=1,4)/'Sr',1,4,84,86,87,88/
DATA (zm(38,i),i=0,4)/87.62d0, 83.913425d0, 85.9092602d0,
1 86.9088771d0, 87.9056121d0/
DATA (ns2(38,i),i=1,4)/0,0,9,0/
DATA (ab(38,i),i=1,4)/0.56d0, 9.86d0, 7.00d0, 82.58d0/
c
DATA at(39),gel(39),nmn(39),(mn(39,i),i=1,1)/' Y',4,1,89/
DATA (zm(39,i),i=0,1)/88.90585d0, 88.9058483d0/
DATA (ns2(39,i),i=1,1)/1/
DATA (ab(39,i),i=1,1)/100.d0/
c
DATA at(40),gel(40),nmn(40),(mn(40,i),i=1,5)/'Zr',5,5,90,91,92,94,
1 96/
DATA (zm(40,i),i=0,5)/91.224d0, 89.9047044d0, 90.9056458d0,
1 91.9050408d0, 93.9063152d0, 95.9082734d0/
DATA (ns2(40,i),i=1,5)/0,5,0,0,0/
DATA (ab(40,i),i=1,5)/51.45d0, 11.22d0, 17.15d0, 17.38d0, 2.80d0/
c
DATA at(41),gel(41),nmn(41),(mn(41,i),i=1,1)/'Nb',2,1,93/
DATA (zm(41,i),i=0,1)/92.90638d0, 92.9063781d0/
DATA (ns2(41,i),i=1,1)/9/
DATA (ab(41,i),i=1,1)/100.d0/
c