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Sequential execution of the programs

Besides calculating the X-ray spectra in one run using the xspec script, calculations can be done ``by hand``, i.e. step by step, for the sake of flexibility.

initxspec
This program generates the appropriate input file case.int, according to the dipole selection rule, for the subsequent execution of the tetra program.

The program initxspec is executed by invoking the command:

initxspec xspec.def or x initxspec [-up|-dn]
tetra
The appropriate densities of states for (L+1) and (L-1) states respectively are generated by execution of the tetra program.

The program tetra is executed by invoking the command:

tetra tetra.def or x tetra [-up|-dn]
txspec
This program calculates energy dependent dipole matrix elements. Theoretical X-ray spectra are generated using the partial densities of states (in the case.dos1ev file) and multiplying them with the corresponding dipole matrix elements.

The program txspec is executed by invoking the command:

txspec xspec.def or x txspec [-up|-dn]
lorentz
The calculated spectra must be convoluted to account for lifetime broadening and for a finite resolution of the spectrometer before they can be compared with experimental spectra. In the lorentz program a Lorentzian is used to achieve this broadening.

The program lorentz is executed by invoking the command:

lorentz xspec.def or x lorentz [-up|-dn]


next up previous contents
Next: Dimensioning parameters Up: Execution Previous: Execution of the shell

2000-04-11