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I/O files

The radial wave functions are stored in binary format in wfn.out. For each term, say LS, a file LS.l is produced with the same format as a <name>.j, but with an extra line that contains the S parameter for the specific mass shift [#!book!#], Ssms.

The summry file also contains some additional information including

  1. The mean radius, the expectation of $\sum_i r_i$.
  2. The mean square radius, the expectation of $\sum_i r_i^2$.
  3. The dipole-dipole operator, the expectation of $(\sum_i r_i)^2$,
  4. The Isotope shift parameter, $S= - \sum_{i<j} \nabla_i\cdot \nabla_j$.
The mean radius gives an indication of the size of the atomic system, whereas the dipole-dipole operator (denoted as r.r in the summry file) is relevant to long-range interactions [#!babb!#].

  1. wfn.inp Contains initial estimates for the wave function
  2. wfn.out The output of the mchf calculation
  3. cfg.inp Configuration list
  4. cfg.h File containing information for the memory allocation.
  5. summry Summary of wave function properties
  6. LSn.l Eigenvectors for a specific term, text file.
  7. yint.lst information about all expansions in cfg.inp
  8. c.lst coefficient and integrals for deriving the energy
  9. ih.nn.lst row indices of the matrix elements


next up previous contents
Next: MPI version Up: MCHF Previous: Dynamic memory management   Contents
2001-10-11