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Energy corrections

bp_mat can adjust the final energies of a given LS term, by shifting the diagonal matrix elements by an amount specified by the user. For each term, the program asks the users for shifts (in cm$^{-1}$) which lower the level relative to the lowest by the specified amount. The results are now written to a file called <name>.new. Usually, this program is run first without considering adjustments. The tables program may then be used to find the spectrum from the energies in a <name>.j file (this file may be a concatenated file from separate bp_eiv runs). By comparing with observation, a shift can be determined, it is usually equal to the difference computed - observed in cm$^{-1}$. When interactions are not strong, this procedure needs to be applied only once to bring energy levels into agreement with observation, but for strong mixing, several iterations may be needed. This adjustment process has not been automated.

Each state is labeled according to the term of the largest component in the eigenvector. This scheme will not produce unique labels when three or more CSFs interact strongly. In such cases, the user will need to edit the file and determine a suitable, unique sets of labels. Also included for each state, the g_J parameter for the Breit-Pauli expansion [#!PJ-gj!#], and the g_J for an LS approximation. This file is formatted. Expansion coefficients are presented to 8 decimal places.

Figure 9.33: IO files for the serial version.
\begin{figure}\begin{center}
\centerline{\psfig{figure=tex/fig/io_bp_eiv.eps}}\end{center}\end{figure}


next up previous contents
Next: MPI Implementation Up: BP_EIV Previous: Program Structure   Contents
2001-10-11