Example of the command EADIAB


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

The input file used here is tests/Arn2_dxsec.inp in the Hibridon directory tree


Initiate execution of your code
% hib_arn2_251

 --------------------------------------------------------------------------
           HIBRIDON SCATTERING CODE V 4.0 03/16/96 09:32:53 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
 --------------------------------------------------------------------------
 Hibridon> inp=arn2_dxsec.inp
 NOPRIN = .TRUE., SO IPRINT SET TO -1
run the calculation to generate the required S matrices
 Hibridon> run
 NOPRIN = .TRUE., SO IPRINT SET TO -1
 ** J =    0 JLPAR = 1 FINISHED;  CPU: 00:00:00.01   WALL: 00:00:00.02   DATE:  17-Mar-96  14:50:09
 ** J =    1 JLPAR = 1 FINISHED;  CPU: 00:00:00.02   WALL: 00:00:00.03   DATE:  17-Mar-96  14:50:09
 ** J =    2 JLPAR = 1 FINISHED;  CPU: 00:00:00.03   WALL: 00:00:00.06   DATE:  17-Mar-96  14:50:09
 ** J =    3 JLPAR = 1 FINISHED;  CPU: 00:00:00.05   WALL: 00:00:00.08   DATE:  17-Mar-96  14:50:09
 ** J =    4 JLPAR = 1 FINISHED;  CPU: 00:00:00.07   WALL: 00:00:00.11   DATE:  17-Mar-96  14:50:09
 ** J =    5 JLPAR = 1 FINISHED;  CPU: 00:00:00.09   WALL: 00:00:00.13   DATE:  17-Mar-96  14:50:09
 ** J =    6 JLPAR = 1 FINISHED;  CPU: 00:00:00.11   WALL: 00:00:00.16   DATE:  17-Mar-96  14:50:09
 ** J =    7 JLPAR = 1 FINISHED;  CPU: 00:00:00.13   WALL: 00:00:00.18   DATE:  17-Mar-96  14:50:09
 ** J =    8 JLPAR = 1 FINISHED;  CPU: 00:00:00.15   WALL: 00:00:00.21   DATE:  17-Mar-96  14:50:09
 ** J =    9 JLPAR = 1 FINISHED;  CPU: 00:00:00.15   WALL: 00:00:00.22   DATE:  17-Mar-96  14:50:09
 ** J =   10 JLPAR = 1 FINISHED;  CPU: 00:00:00.17   WALL: 00:00:00.25   DATE:  17-Mar-96  14:50:09
 ** J =   11 JLPAR = 1 FINISHED;  CPU: 00:00:00.18   WALL: 00:00:00.27   DATE:  17-Mar-96  14:50:09
 ** J =   12 JLPAR = 1 FINISHED;  CPU: 00:00:00.20   WALL: 00:00:00.30   DATE:  17-Mar-96  14:50:09
 ** J =   13 JLPAR = 1 FINISHED;  CPU: 00:00:00.22   WALL: 00:00:00.32   DATE:  17-Mar-96  14:50:09
 ** J =   14 JLPAR = 1 FINISHED;  CPU: 00:00:00.24   WALL: 00:00:00.35   DATE:  17-Mar-96  14:50:09
 ** J =   15 JLPAR = 1 FINISHED;  CPU: 00:00:00.26   WALL: 00:00:00.38   DATE:  17-Mar-96  14:50:09
 ** J =   16 JLPAR = 1 FINISHED;  CPU: 00:00:00.27   WALL: 00:00:00.40   DATE:  17-Mar-96  14:50:09
 ** J =   17 JLPAR = 1 FINISHED;  CPU: 00:00:00.28   WALL: 00:00:00.43   DATE:  17-Mar-96  14:50:09
 ** J =   18 JLPAR = 1 FINISHED;  CPU: 00:00:00.31   WALL: 00:00:00.45   DATE:  17-Mar-96  14:50:09
 ** J =   19 JLPAR = 1 FINISHED;  CPU: 00:00:00.33   WALL: 00:00:00.48   DATE:  17-Mar-96  14:50:09
 ** J =   20 JLPAR = 1 FINISHED;  CPU: 00:00:00.35   WALL: 00:00:00.50   DATE:  17-Mar-96  14:50:09

 ** NCH = 0, MOVE ON TO NEXT PARTIAL WAVE
 ** J =    1 JLPAR =-1 FINISHED;  CPU: 00:00:00.36   WALL: 00:00:00.52   DATE:  17-Mar-96  14:50:09
 ** J =    2 JLPAR =-1 FINISHED;  CPU: 00:00:00.36   WALL: 00:00:00.53   DATE:  17-Mar-96  14:50:09
 ** J =    3 JLPAR =-1 FINISHED;  CPU: 00:00:00.37   WALL: 00:00:00.55   DATE:  17-Mar-96  14:50:09
 ** J =    4 JLPAR =-1 FINISHED;  CPU: 00:00:00.37   WALL: 00:00:00.56   DATE:  17-Mar-96  14:50:09
 ** J =    5 JLPAR =-1 FINISHED;  CPU: 00:00:00.39   WALL: 00:00:00.59   DATE:  17-Mar-96  14:50:09
 ** J =    6 JLPAR =-1 FINISHED;  CPU: 00:00:00.40   WALL: 00:00:00.60   DATE:  17-Mar-96  14:50:09
 ** J =    7 JLPAR =-1 FINISHED;  CPU: 00:00:00.41   WALL: 00:00:00.62   DATE:  17-Mar-96  14:50:09
 ** J =    8 JLPAR =-1 FINISHED;  CPU: 00:00:00.42   WALL: 00:00:00.63   DATE:  17-Mar-96  14:50:09
 ** J =    9 JLPAR =-1 FINISHED;  CPU: 00:00:00.43   WALL: 00:00:00.65   DATE:  17-Mar-96  14:50:09
 ** J =   10 JLPAR =-1 FINISHED;  CPU: 00:00:00.44   WALL: 00:00:00.67   DATE:  17-Mar-96  14:50:09
 ** J =   11 JLPAR =-1 FINISHED;  CPU: 00:00:00.46   WALL: 00:00:00.69   DATE:  17-Mar-96  14:50:09
 ** J =   12 JLPAR =-1 FINISHED;  CPU: 00:00:00.47   WALL: 00:00:00.71   DATE:  17-Mar-96  14:50:09
 ** J =   13 JLPAR =-1 FINISHED;  CPU: 00:00:00.48   WALL: 00:00:00.73   DATE:  17-Mar-96  14:50:09
 ** J =   14 JLPAR =-1 FINISHED;  CPU: 00:00:00.49   WALL: 00:00:00.75   DATE:  17-Mar-96  14:50:09
 ** J =   15 JLPAR =-1 FINISHED;  CPU: 00:00:00.50   WALL: 00:00:00.76   DATE:  17-Mar-96  14:50:09
 ** J =   16 JLPAR =-1 FINISHED;  CPU: 00:00:00.52   WALL: 00:00:00.79   DATE:  17-Mar-96  14:50:09
 ** J =   17 JLPAR =-1 FINISHED;  CPU: 00:00:00.53   WALL: 00:00:00.80   DATE:  17-Mar-96  14:50:09
 ** J =   18 JLPAR =-1 FINISHED;  CPU: 00:00:00.54   WALL: 00:00:00.82   DATE:  17-Mar-96  14:50:09
 ** J =   19 JLPAR =-1 FINISHED;  CPU: 00:00:00.55   WALL: 00:00:00.84   DATE:  17-Mar-96  14:50:09
 ** J =   20 JLPAR =-1 FINISHED;  CPU: 00:00:00.56   WALL: 00:00:00.86   DATE:  17-Mar-96  14:50:09
 ===============================================================================
 **** END OF CALCULATION ****
      MAXIMUM NUMBER OF CHANNELS USED WAS:    6
      TIMING:  ELAPSED 00:00:00.86 / CPU 00:00:00.56
      CURRENT DATE:   17-Mar-96  14:50:09
 ===============================================================================
invoke the command for the differential cross sections
 Hibridon> difcrs,,0,0,2,2,0,5,.1,10
this error message indicates that the 10 is in the wrong place in the command
call list
 FILE Job10.smt NOT FOUND
change the command
 Hibridon> difcrs,,0,0,2,2,0,5,.1,,10
**  DIFFERENTIAL CROSS SECTION DETERMINATION
    TODAYS DATE:   17-Mar-96  14:56:15
    S-MATRICES READ FROM FILE Job1.smt
      WRITTEN:    17-Mar-96  14:50:09
      LABEL:           N2-Ar CC PATTENGILL POTENTIAL
      POT NAME:  PATTENGILL-LABUDDE-BERNSTEIN AR-N2
    E-TOT:      500.000;  REDUCED MASS:  16.5

this message indicates that we have specified a non-existent final state
 j2= 2  in2= 2 NOT FOUND IN LEVEL LIST

   N  J  INDEX   EINT(CM-1)
   1  0    0        .000
   2  2    0      12.060
   3  4    0      40.200

 ** DIFFERENTIAL CROSS SECTION CALCULATION FINISHED:
    ELAPSED TIME: 00:00:00.00  CPU TIME:  00:00:00.00
to determine the list of channels, set BASTST .TRUE. and run
 Hibridon> bastst=t;noprin=t
 Hibridon> run
 NOPRIN = .TRUE., SO IPRINT SET TO -1
 ** BASTST=.TRUE.; TEST OF SUBROUTINE BASIS
 ===============================================================================
 **** END OF CALCULATION ****
      MAXIMUM NUMBER OF CHANNELS USED WAS:    0
      TIMING:  ELAPSED 00:00:00.86 / CPU 00:00:00.56
      CURRENT DATE:   17-Mar-96  14:55:15
 ===============================================================================
 Hibridon> noprin=f
 Hibridon> run

 **  CC SINGLET SIGMA DIATOMIC ** RMU=  16.4700       E= 500.00   JTOT=    0   JLPAR= 1

 State    B(v)         D(v)        H(v)          E(v)
   0    2.0100      .00000E+00  .00000E+00      .00000000

   N   V   J    L      EINT(CM-1)

   1   0   0    0         .000
   2   0   2    2       12.060
   3   0   4    4       40.200

 OPEN LEVELS:

   N   V   J      EINT(CM-1)

   1   0   0         .000
   2   0   2       12.060
   3   0   4       40.200
 ** TOTAL NUMBER OF NONZERO V2 MATRIX ELEMENTS IS     4
 ** BASTST=.TRUE.; TEST OF SUBROUTINE BASIS
 ===============================================================================
 **** END OF CALCULATION ****
      MAXIMUM NUMBER OF CHANNELS USED WAS:    0
      TIMING:  ELAPSED 00:00:00.86 / CPU 00:00:00.56
      CURRENT DATE:   17-Mar-96  14:55:21
 ===============================================================================
now request again the differential cross sections, for
transitions from state j,in = 0,0 -> 2,0

 Hibridon> difcrs,,0,0,2,0,0,5,.1,,10

**  DIFFERENTIAL CROSS SECTION DETERMINATION
    TODAYS DATE:   17-Mar-96  14:56:44
    S-MATRICES READ FROM FILE Job1.smt
      WRITTEN:    17-Mar-96  14:50:09
      LABEL:           N2-Ar CC PATTENGILL POTENTIAL
      POT NAME:  PATTENGILL-LABUDDE-BERNSTEIN AR-N2
    E-TOT:      500.000;  REDUCED MASS:  16.5
    TRANSITION:  J1= 0 IN1= 0  ->  J2= 2 IN2= 0
    SUMMING PARTIAL WAVES FROM JTOT = 0 TO  10
    WAVE VECTOR IN INITIAL CHANNEL:     11.6958 Bohr^2;    22.1015 Angstroms^2
    COLLISION ENERGY:   500.0000 cm-1;    61.9927 meV
    DIFFERENTIAL CROSS SECTIONS SAVED IN FILE: Job1.dcs

 ** DIFFERENTIAL CROSS SECTION CALCULATION FINISHED:
    ELAPSED TIME: 00:00:00.18  CPU TIME:  00:00:00.02
 Hibridon> quit
the differential cross sections should now be in file Job1.dcs.  we
can check the files contents ... 
% cat Job1.dcs

 --------------------------------------------------------------------------
           HIBRIDON SCATTERING CODE V 4.0 03/16/96 09:32:53 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
 --------------------------------------------------------------------------

**  DIFFERENTIAL CROSS SECTION DETERMINATION
    TODAYS DATE:   17-Mar-96  14:56:15
    S-MATRICES READ FROM FILE Job1.smt
      WRITTEN:    17-Mar-96  14:50:09
      LABEL:           N2-Ar CC PATTENGILL POTENTIAL
      POT NAME:  PATTENGILL-LABUDDE-BERNSTEIN AR-N2
    E-TOT:      500.000;  REDUCED MASS:  16.5

 --------------------------------------------------------------------------
           HIBRIDON SCATTERING CODE V 4.0 03/16/96 09:32:53 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
 --------------------------------------------------------------------------

**  DIFFERENTIAL CROSS SECTION DETERMINATION
    TODAYS DATE:   17-Mar-96  14:56:44
    S-MATRICES READ FROM FILE Job1.smt
      WRITTEN:    17-Mar-96  14:50:09
      LABEL:           N2-Ar CC PATTENGILL POTENTIAL
      POT NAME:  PATTENGILL-LABUDDE-BERNSTEIN AR-N2
    E-TOT:      500.000;  REDUCED MASS:  16.5
    TRANSITION:  J1= 0 IN1= 0  ->  J2= 2 IN2= 0
    SUMMING PARTIAL WAVES FROM JTOT = 0 TO  10
    WAVE VECTOR IN INITIAL CHANNEL:     11.6958 Bohr^2;    22.1015 Angstroms^2
    COLLISION ENERGY:   500.0000 cm-1;    61.9927 meV

   ANGLE   CROSS SECTION (ANGSTROMS^2/SR)
     .00      .2110E-01
     .10      .2110E-01
     .20      .2108E-01
     .30      .2107E-01
     .40      .2104E-01
     .50      .2101E-01
     .60      .2097E-01
     .70      .2092E-01
     .80      .2087E-01
     .90      .2081E-01
    1.00      .2074E-01
    1.10      .2067E-01
    1.20      .2059E-01
    1.30      .2050E-01
    1.40      .2041E-01
    1.50      .2030E-01
    1.60      .2020E-01
    1.70      .2008E-01
    1.80      .1996E-01
    1.90      .1984E-01
    2.00      .1970E-01
    2.10      .1956E-01
    2.20      .1942E-01
    2.30      .1927E-01
    2.40      .1911E-01
    2.50      .1895E-01
    2.60      .1878E-01
    2.70      .1861E-01
    2.80      .1843E-01
    2.90      .1825E-01
    3.00      .1806E-01
    3.10      .1787E-01
    3.20      .1767E-01
    3.30      .1747E-01
    3.40      .1726E-01
    3.50      .1705E-01
    3.60      .1684E-01
    3.70      .1662E-01
    3.80      .1640E-01
    3.90      .1617E-01
    4.00      .1594E-01
    4.10      .1571E-01
    4.20      .1548E-01
    4.30      .1524E-01
    4.40      .1500E-01
    4.50      .1476E-01
    4.60      .1451E-01
    4.70      .1426E-01
    4.80      .1402E-01
    4.90      .1377E-01
    5.00      .1351E-01                                                   

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