Flag WAVEFL


If WAVEFL = .TRUE., then the transformation matrices are computed for the subsequent determination of the scattering wavefunction. These are written (in binary) to the file {jobname}.wfu

Subsequent calculation of the wavefunction is invoked by the command PSI. Subsequent calculation of the incoming and outgoing fluxes is controlled by the command FLUX.
The total storage required to store the transformation matrix is

where Nlog and Nairy are the number of LODG and AIRY integration steps and Nch is the number of channels. Thus the file {jobname}.wfu

can often be very large.


Return to Hibridon Help