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File IO

Provided with the list of configurations, bp_ang generates lists with angular data, including selected or all relativistic effects. The angular data is Z independent and need to be generated only ones for a given configuration list, or a sequence. The data files are consequently used by bp_mat to generate the potential contributions to the interaction matrix, Figure  7.25

Figure 7.25: Serial version. The angular data are stored in files.
\begin{figure}\centerline{\psfig{file=tex/fig/bp_ang_io.eps}}\end{figure}

The only input file required is the configuration list, which needs to have a .c suffix. This file has the configurations for all terms that mix in the BP calculation. The list is obtained by concatenating the relevant configuration lists of each term. bp_ang reads cfg.inp until the first occurrences of an . Since each configuration list contains two header lines and an asterisk at the end, after concatenating the files, all header lines and asterisks in intermediate position need to be erased.

After a bp_ang calucaltion the user will find four binary files which contain the angular data and general information relevant to the number and type of orbitals, number of configurations:

  1. cint.lst.s This file is created by bp_ang and it contains general information: the number of closed shells, and other orbitals, the highest orbital, the number of configuration's the buffer size, lsdim, number include are also column pointer data, number of terms and electron parameters.
  2. c.lst.s coefficients and integrals required for deriving the energy expression.
  3. ih.lst.s Row indices of the matrix elements.
  4. ico.lst.s Column pointers, each pointer defines the end of a matrix element.


next up previous contents
Next: MPI implementation bp_ang_mpi Up: BP_ANG Previous: Program Structure   Contents
2001-10-11