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Computing LS transitions

LS transitions are the second most important factor (along with accurate energies) which verify the computational model. Before continuing with the Breit-Pauli Configuration Interactions, it is desirable to compute LS transitions. Each of the files pertaining to a group, reside in the corresponding directory, (atsp2K/E1 and atsp2K/O1). The LS transition calculations are handled into a separate directory: atsp2K/LS. The script below shows an example of the extensive file manipulation, including copying and renaming a number of files, required for computing the numerous LS transitions for each Z and n. This task is best handled by shell scripting. The example below, sh_LS_D and sh_LS_Q (located in the directory LS) require previously computed data saved in files *.w and *.l.

Figure 2.3: The wave functions (*.w) and the eigenvectors (*.l) computed from mchf used as input files to biotr
\begin{figure}\begin{center}
\centerline{\epsfig{file=tex/fig/atsp_run2.epsi,width=6cm}}\end{center}\end{figure}

set -x
ls -l

#Doublets
for Z in  8 9
do
  (for n in  4 # 5 6 7
  do
     (for ED in E1    # even directories
      do
        (for OD in O1        # odd directories
         do
           (for E in 2D 2P 2S     # Even terms
            do
              (for EE in 1                 # Even eigenvalues
               do
                 (for O in 2D 2P  # Odd terms
                  do
                     (for  OE in 1           # Odd eigenvalues
                      do
                         (echo
         rm ?.? ?.?.ls;
         test -f ./${E}${EE}.${O}o${OE}.${Z}-${n}.ls && break;
         test -f ../${OD}/${O}o${OE}.${Z}_${n}.l || break;
         test -f ../${ED}/${E}${EE}.${Z}_${n}.l || break;
         test -f ../${OD}/${OD}.${Z}_${n}.w || break;
         test -f ../${ED}/${ED}.${Z}_${n}.w || break;
         cp ../${OD}/${OD}.${Z}_${n}.w O.w
         cp ../${ED}/${E}${EE}.${Z}_${n}.l E.l;
         cp ../files_c/${E}${n}.c E.c;
         cp ../${ED}/${ED}.${Z}_${n}.w E.w
         cp ../${OD}/${O}o${OE}.${Z}_${n}.l O.l;
         cp ../files_c/${O}o${n}.c O.c;
         ${ATSP}/bin/biotr <in
         mv E.O.ls ${E}${EE}.${O}o${OE}.${Z}-${n}.ls;)
                       done;)
                   done;)
                done;)
            done;)
          done;)
      done;)
  done;)
done

rm ?.? fort*
ls -l

The input file, in, used in the script shows the expected input:

(georgio@hf7)195% cat sh_in
E   # initial state
O   # final state
n   # question about full printout: used for debugging
n   # non relativistic calculations
c   # input from CI calculations
E1  # requested LS transition

A table of the LS convergence is an important indicator for the accuracy of the computational model. Full sets of LS accuracy tables for N-like atoms for the model described above can be found at

www.vuse.vanderbilt.edu/~cff/mchf_collection


next up previous contents
Next: Breit-Pauli calculations Up: Computing Atomic Transitions Previous: Computing the wave functions   Contents
2001-10-11