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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.
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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:
- 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.
- c.lst.s coefficients and integrals
required for deriving the energy expression.
- ih.lst.s
Row indices of the matrix elements.
- ico.lst.s
Column pointers, each pointer defines the end of a matrix element.
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2001-10-11