Test Calculations


Several test calculations are included in order to help you verify the correct installation of your copy of the Hibridon code

These test calculations involve:

  1. Determination of coupled states partial and integral cross sections for the collision of Ar with N2 using the model potential of Pattengill et al.1

  2. Determination of close-coupled partial, differential, and integral cross sections for the collision of Ar with N2 using the model potential of Pattengill et al.1

  3. Verification of proper functioning of the restart option and code linking with -b option using CC and CS partial and integral cross sections for the collision of Ar with N2 using the model potential of Pattengill et al.1

  4. Determination of close-coupled integral cross sections for the collision of Ar with NO using the CEPA potential of Alexander2

  5. Determination of fluxes and wavefunction for the collision of Ar with N2 using the model potential of Pattengill et al.1

  6. Determination of fluxes and wavefunction for the photodissociation of CH3I using the potential of Shapiro3 as modified by Guo and Schatz.

  7. Determination of close-coupled integral and tensor cross sections for the collision of He with N2+ using the ab-initio potential of Follmeg, Rosmus, and Werner. 5

  8. Determination of energies for bound states of the B(2P)+o-H2 complex using the ab initio potential of Alexander.6

  9. Determination of close-coupled integral cross sections for the collision of Ar with OH(X) using the UMP4 potential of Klos et al.7

These tests can be run by executing the command Execution of this command creates a number of files in a new directory testnew. When the tests are done you should compare (using the UNIX diff command) the following files in the directory testnew with the corresponding canonical files in the directory tests:
  1. Cstest1.ics, Cstest1.pcs, Cstest1.psc, Cstest1.xsc

  2. Csbtest1.ics, Csbtest1.pcs, Csbtest1.psc, Csbtest1.xsc

  3. Cctest1.ics, Cctest1.pcs, Cctest1.psc, Cctest1.xsc, Ccdxsec1.dcs, Ccdxsec1.xsc

  4. Ccbtest1.ics, Ccbtest1.pcs, Ccbtest1.psc, Ccbtest1.xsc

  5. Ccrstest1.ics, Ccrstest1.pcs, Ccrstest1.psc, Ccrstest1.xsc

  6. Cc.flx, Cc.psi

  7. Arno_test1.ics, Arno_test1.xsc

  8. Ch3itest.flx, Ch3itest.psi

  9. Vfit_test1.ics, Vfit_test1.tcs, Vfit_test1.xsc

  10. Boh2_bound.evl
  11. Aroh_jtst1.xsc
  12. Aroh_jtst1.ics
Your output should be identical to the canonical files to at least 7 decimal places, except in the cases of the .flx files, where there might be considerable disagreement in the last column. This column contains the sum of the individual channel fluxes. If these sums are small ( < 1.e-10), the differences in the values, which may be sizeable, are only a reflection of differences in the rounding algorithms used by different compilers.

To compare all results automatically, run the command


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