The output which follows corresponds to an earlier version (4.0) of the code. However, the procedures illustrated here are unchanged in version 4.3
Initiate execution of your code
% hib_arn2_251
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HIBRIDON SCATTERING CODE V 4.0 03/11/96 11:27:53 EST
AUTHORS: M. ALEXANDER, D. MANOLOPOULOS, H.-J. WERNER, B. FOLLMEG
CONTRIBUTORS: D. LEMOINE, P. VOHRALIK, G. COREY, R. JOHNSON, T. ORLIKOWSKI
A. BERNING, A. DEGLI-ESPOSTI, C. RIST, P. DAGDIGIAN, B. POUILLY
G. VAN DER SANDEN, M. YANG
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read in the input file, note that the name is in lower case.
the first character will be converted automatically to upper case)
Hibridon> inp=arn2_test.inp
Hibridon> show
*** Parameters:
JTOT1 = 20 JTOT2 = 20 JTOTD = 5 JLPAR = 1
NERG = 1 NUMAX = 0 NUMIN = 0 NUD = 1
LSCREEN= 48 IPRINT = 0
FSTFAC = 15.00 RINCR = 3.000 RCUT = 30.00 RENDAI = 25.00
RENDLD = 8.000 RSTART = 5.600 SPAC = .1500 TOLAI = 1.150
XMU = 16.47
NOUT: 4; JOUT: 0 2 4 6
INDOUT: 0
*** 1-SIGMA system parameters:
NTERM = 1 VMIN = 0 VMAX = 0 JMIN = 0
JMAX = 4
BROT = 2.010 DROT = 0.0000E+00 HROT = 0.0000E+00 EVIB = 0.0000E+00
LAMMIN: 2
LAMMAX: 2
MPROJ: 0
*** Flags:
AIRYFL= T BASTST= F BATCH = F CHLIST= T CSFLAG= F FLAGHF= F
FLAGSU= F IHOMO = T IPOS = F LOGDFL= T NOPRIN= F NUCROS= F
PHOTOF= F PRAIRY= F PRLOGD= T PRPART= F PRSMAT= T PRT2 = T
PRXSEC= F READPT= F RSFLAG= F T2TEST= F TWOMOL= F WAVEFL= F
WRPART= F WRSMAT= F WRXSEC= F
** Maximum Channels: 251; Anisotropic Terms: 80
** Energies: 500.000000
** Label: N2-Ar CC PATTENGILL POTENTIAL
** Pot name: PATTENGILL-LABUDDE-BERNSTEIN AR-N2
** Input File: Arn2_test.inp
** Output file: Outpt
** Jobname: Job
change some of the parameters
Hibridon> chlist=f;jlpar=-1;rcut=20
change the label
Hibridon> label=new test for today
show the current set of variables and flags
Hibridon> show
*** Parameters:
JTOT1 = 20 JTOT2 = 20 JTOTD = 5 JLPAR = -1
NERG = 1 NUMAX = 0 NUMIN = 0 NUD = 1
LSCREEN= 48 IPRINT = 0
FSTFAC = 15.00 RINCR = 3.000 RCUT = 20.00 RENDAI = 25.00
RENDLD = 8.000 RSTART = 5.600 SPAC = .1500 TOLAI = 1.150
XMU = 16.47
NOUT: 4; JOUT: 0 2 4 6
INDOUT: 0
*** 1-SIGMA system parameters:
NTERM = 1 VMIN = 0 VMAX = 0 JMIN = 0
JMAX = 4
BROT = 2.010 DROT = 0.0000E+00 HROT = 0.0000E+00 EVIB = 0.0000E+00
LAMMIN: 2
LAMMAX: 2
MPROJ: 0
*** Flags:
AIRYFL= T BASTST= F BATCH = F CHLIST= F CSFLAG= F FLAGHF= F
FLAGSU= F IHOMO = T IPOS = F LOGDFL= T NOPRIN= F NUCROS= F
PHOTOF= F PRAIRY= F PRLOGD= T PRPART= F PRSMAT= T PRT2 = T
PRXSEC= F READPT= F RSFLAG= F T2TEST= F TWOMOL= F WAVEFL= F
WRPART= F WRSMAT= F WRXSEC= F
** Maximum Channels: 251; Anisotropic Terms: 80
** Energies: 500.000000
** Label: NEW TEST FOR TODAY
** Pot name: PATTENGILL-LABUDDE-BERNSTEIN AR-N2
** Input File: Arn2_test.inp
** Output file: Outpt
** Jobname: Job
save the current set of variables in the file Arn2_new.inp
Hibridon> save,arn2_new.inp
*** NEW INPUT FILE Arn2_new.inp CREATED
reread the old input file, overwritting the current set of variables
Hibridon> read arn2_test.inp
Oops! you made an error, the code tells you what are
the allowed variable and parameter names
*** invalid keyword "READ ARN2_TEST.INP"; valid request keys are:
CHECK DEBROGLI DIFFER DIFCRS ENERGY EXIT
HELP INPUT INTCRS JOB JOUT LABEL
MINPOT MRCRS NNOUT OPTIMIZE OUTPUT POT
PRINTC PRINTS PSI QUIT READ RUN
SAVE SHOW TENXSC TESTPOT TURN INDOUT
PARTC FLUX J1J2 EADIAB
BASISTYP JTOT1 JTOT2 JTOTD JLPAR NERG
NUMAX NUMIN NUD LSCREEN IPRINT FSTFAC
RINCR RCUT RENDAI RENDLD RSTART SPAC
TOLAI XMU
AIRYFL BASTST BATCH CHLIST CSFLAG FLAGHF
FLAGSU IHOMO IPOS LOGDFL NOPRIN NUCROS
PHOTOF PRAIRY PRLOGD PRPART PRSMAT PRT2
PRXSEC READPT RSFLAG T2TEST TWOMOL WAVEFL
WRPART WRSMAT WRXSEC
NTERM VMIN VMAX JMIN JMAX BROT
DROT HROT EVIB
here is the correct instruction
Hibridon> inp=arn2_test.inp
verify that the variables have been overwritten
Hibridon> show
*** Parameters:
JTOT1 = 20 JTOT2 = 20 JTOTD = 5 JLPAR = 1
NERG = 1 NUMAX = 0 NUMIN = 0 NUD = 1
LSCREEN= 48 IPRINT = 0
FSTFAC = 15.00 RINCR = 3.000 RCUT = 30.00 RENDAI = 25.00
RENDLD = 8.000 RSTART = 5.600 SPAC = .1500 TOLAI = 1.150
XMU = 16.47
NOUT: 4; JOUT: 0 2 4 6
INDOUT: 0
*** 1-SIGMA system parameters:
NTERM = 1 VMIN = 0 VMAX = 0 JMIN = 0
JMAX = 4
BROT = 2.010 DROT = 0.0000E+00 HROT = 0.0000E+00 EVIB = 0.0000E+00
LAMMIN: 2
LAMMAX: 2
MPROJ: 0
*** Flags:
AIRYFL= T BASTST= F BATCH = F CHLIST= T CSFLAG= F FLAGHF= F
FLAGSU= F IHOMO = T IPOS = F LOGDFL= T NOPRIN= F NUCROS= F
PHOTOF= F PRAIRY= F PRLOGD= T PRPART= F PRSMAT= T PRT2 = T
PRXSEC= F READPT= F RSFLAG= F T2TEST= F TWOMOL= F WAVEFL= F
WRPART= F WRSMAT= F WRXSEC= F
** Maximum Channels: 251; Anisotropic Terms: 80
** Energies: 500.000000
** Label: N2-Ar CC PATTENGILL POTENTIAL
** Pot name: PATTENGILL-LABUDDE-BERNSTEIN AR-N2
** Input File: Arn2_test.inp
** Output file: Outpt
** Jobname: Job
you can also abbreviate the name of variables
Hibridon> rc=20
unless there is an ambiguity in the abbreviation
Hibridon> wr=t
*** ambiguity between input string WR and request keys:
WRPART WRSMAT WRXSEC
in which case you need to supply a longer name
Hibridon> wrp=t
terminate execution
Hibridon> quit