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File IO

biotr requires two sets of input files: configuration list, wave function, and either non-relativistic eigenvector produced by mchf, or the relativistic counterpart, computed by bp_eiv. Note that when the calculation is nonrelativistic the user computes the LS transitions between the two states for a given set of two terms only. The relativistic calculations computes all LSJ transitions between two states and each state may contain a number of LS terms. The transition properties are saved in files. The filenames of the transition data are comprised by the strings which the user had provided for Initial and Final states, and additionally a .ls suffix is append in the case of non-relativistic calculation, or, .lsj is used for the relativistic case. The first line for the transition data is computed in the length form, whereas the second is the velocity form.

Figure 6.36: biotr IO files.
\begin{figure}\begin{center}
\centerline{\psfig{figure=tex/fig/biotr_io.eps}}\end{center}\end{figure}

Each .ls file contains a number of transition properties including: Atomic weight, principal quantum number, energies of initial and final states, transition energies, wavelength in vacuum, wavelength air, type of transition, line strengths, gf values, transition rates:

Format of an LS transition:
#####
  Transition between files:
  E
  O

 Z =   9 n =  7
   3  -97.50578137  2s(2).2p(3)2P1_2P
   3  -96.52277315  2s.2p(4)3P2_2P
  215739.13 CM-1       463.52 ANGS(VAC)       463.52 ANGS(AIR)
 E1  length:   S =  7.81694D-01   GF =  5.12259D-01   AKI =  2.65057D+09
    velocity:  S =  8.22227D-01   GF =  5.38822D-01   AKI =  2.78801D+09
#####
An LSJ transition:
#####


   1  -74.36649804  2s(2).2p(3)2P1_2P
   1  -73.65565658  2s.2p(4)1S0_2S
  156006.31 CM-1       641.00 ANGS(VAC)       641.00 ANGS(AIR)
 E1  S =  4.69243D-01   GF =  2.22364D-01   AKI =  1.80493D+09
          4.68123D-01         2.21833D-01          1.80062D+09
.....

The convergence of the length and velocity forms are important factor for estimating the accuracy of the model. The Breit-Pauli methods have not modified the transition operator for the lowest order relativistic corrections in the velocity form. These are not important for the allowed transitions, but are important in spin-forbidden transitions. Generally, the accuracy of a transition depends on the accuracy of the length and velocity form in the non-relativistic approximation, and the accuracy of the Breit-Pauli transition energy, with the normalized length form value preferred. For intercombination transition, accuracy also depends on other factors, such as the accuracy of the separation of the two terms important for the transition.


next up previous contents
Next: HFS Up: BIOTR Previous: Program Structure   Contents
2001-10-11