Example of the command PRINTS
In this example, I have added illustrative comments in brown
to the actual output of the run. In addition, the various commands
have been linked to the corresponding help files
Initiate execution of your code
% hib_arn2_161
--------------------------------------------------------------------------
HIBRIDON SCATTERING CODE V 4.0 04/03/96 17:25:12 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, F. DE WEERD
--------------------------------------------------------------------------
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_dxsec.inp
NOPRIN = .TRUE., SO IPRINT SET TO -1
show the values of all variables and flags
Hibridon> show
*** Parameters:
JTOT1 = 0 JTOT2 = 20 JTOTD = 1 JLPAR = 0
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= T NUCROS= F
PHOTOF= F PRAIRY= F PRLOGD= F PRPART= F PRSMAT= F PRT2 = F
PRXSEC= F READPT= F RSFLAG= F T2TEST= F TWOMOL= F WAVEFL= F
WRPART= F WRSMAT= T WRXSEC= F
** Maximum Channels: 161; Anisotropic Terms: 80
** Energies: 500.000000
** Label: N2-Ar CC PATTENGILL POTENTIAL
** Pot name: PATTENGILL-LABUDDE-BERNSTEIN AR-N2
** Input File: Arn2_dxsec.inp
** Output file: Outpt
** Jobname: Job
decrease the values of jmax and jtot2 to reduce the amount
of output for this example
Hibridon> jmax=2
Hibridon> jtot2=4
run the code to generate S matrices. These will be
saved in file {jobname}n.smt because the flag WRSMAT is .true.
Hibridon> run
NOPRIN = .TRUE., SO IPRINT SET TO -1
** J = 0 JLPAR = 1 FINISHED; CPU: 00:00:00.00 WALL: 00:00:00.02 DATE:
15-Apr-96 10:57:54
** J = 1 JLPAR = 1 FINISHED; CPU: 00:00:00.01 WALL: 00:00:00.03 DATE:
15-Apr-96 10:57:54
** J = 2 JLPAR = 1 FINISHED; CPU: 00:00:00.03 WALL: 00:00:00.05 DATE:
15-Apr-96 10:57:54
** J = 3 JLPAR = 1 FINISHED; CPU: 00:00:00.04 WALL: 00:00:00.07 DATE:
15-Apr-96 10:57:54
** J = 4 JLPAR = 1 FINISHED; CPU: 00:00:00.06 WALL: 00:00:00.09 DATE:
15-Apr-96 10:57:54
** NCH = 0, MOVE ON TO NEXT PARTIAL WAVE
** J = 1 JLPAR =-1 FINISHED; CPU: 00:00:00.06 WALL: 00:00:00.09 DATE:
15-Apr-96 10:57:54
** J = 2 JLPAR =-1 FINISHED; CPU: 00:00:00.07 WALL: 00:00:00.11 DATE:
15-Apr-96 10:57:54
** J = 3 JLPAR =-1 FINISHED; CPU: 00:00:00.08 WALL: 00:00:00.12 DATE:
15-Apr-96 10:57:54
** J = 4 JLPAR =-1 FINISHED; CPU: 00:00:00.08 WALL: 00:00:00.14 DATE:
15-Apr-96 10:57:54
===============================================================================
**** END OF CALCULATION ****
MAXIMUM NUMBER OF CHANNELS USED WAS: 2
TIMING: ELAPSED 00:00:00.14 / CPU 00:00:00.08
CURRENT DATE: 15-Apr-96 10:57:54
===============================================================================
now execute the PRINTS command. This will print out all S
matrices of negative parity for 2 .le. JTOT .le. 4
Hibridon> prints,,2,4,-1
S-MATRICES READ FROM FILE Job1.smt
WRITTEN: 15-Apr-96 10:57:54
LABEL: N2-Ar CC PATTENGILL POTENTIAL
POT NAME: PATTENGILL-LABUDDE-BERNSTEIN AR-N2
ENERGY: 500.000
N J INDEX EINT(CM-1)
1 0 0 .000
2 2 0 12.060
JTOT= 2 JLPAR=-1 NU= 0 NNOUT= 4
ROW INDICES:
N 1 2
J 2 2
L 1 3
INDEX 0 0
REAL PART OF THE S-MATRIX
1 2
1 -6.4560E-01
2 6.2525E-01 2.6672E-01
IMAGINARY PART OF THE S-MATRIX
1 2
1 4.6432E-02
2 -4.3601E-01 -5.8976E-01
JTOT= 3 JLPAR=-1 NU= 0 NNOUT= 4
ROW INDICES:
N 1 2
J 2 2
L 2 4
INDEX 0 0
REAL PART OF THE S-MATRIX
1 2
1 5.0896E-01
2 -6.5871E-01 -8.3377E-02
IMAGINARY PART OF THE S-MATRIX
1 2
1 3.8256E-03
2 5.5411E-01 5.0210E-01
JTOT= 4 JLPAR=-1 NU= 0 NNOUT= 4
ROW INDICES:
N 1 2
J 2 2
L 3 5
INDEX 0 0
REAL PART OF THE S-MATRIX
1 2
1 -4.3914E-01
2 6.1278E-01 -4.2646E-02
IMAGINARY PART OF THE S-MATRIX
1 2
1 -1.2202E-02
2 -6.5689E-01 -4.3724E-01
Hibridon> quit
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