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bp_ang, bp_mat, bp_eiv

All three program use a nuber of files in binary format to communicate computed data:

  1. cint.lst This file is created by bp_ang and it contains general information about the problem in binary format. The number of closed shells, the highest orbital, the number of conigurations the buffer size, lsdim, inlcuded are also column pointer data, number of terms and electron parameters.

        . nclosd,maxorb,lsdim, ncfg
        . l(1:nclsd),l(1:maxorb)
        . el(1:nwf)
        . lmax, nnel, skip
        . lsp(1:ncfg), jptr(1:ncfg)
        . nterm, index(1:nterm)
    

  2. c.lst This binary file contains the coefficients and integrals required for deriving the energy expression.
    For each column (1 : ncfg)
        . n, cn(1:n), inptr(1:n)
        . in blocks of lsdim.  Last record for a column has nij = ico(nih)
    

  3. ih.lst The indices of the matrix elements are saved in binary format.
      For each column (1 : ncfg)
         . mih, jan(1:cij) where
             - nih is the number of non-zero matrix elements
             - jan(i) is the row index of the i'th
    

  4. ico.lst The column pointers are saved in binary format.
      For each column, nih,ico(i)  where
         . nih is the number of non-zero matrix elements
         . ico(i) is the value of nij when the matrix
           element calculation has been completed.
    

  5. hnr.lst, hzeta.lst, hspin.lst Each type of interaction, nonrelativistc, zeta, and spin/spin are stored in a st of three files, they are prodiced by bp_mat.
    For each column, and each type of interaction
         . write(iouhz) jb,m,(h(i,.),i=1,m),(jan(i,.),i=1,m)
              where now the matrix elements are counted with respect to type.
    

  6. LSJ.j: bp_eiv saves the eigenvectors for each term included in the configuration list in a separate file. Multiple eigenvalues and eigenvectors for a given term are saved in the same file. The format is similar to LSn.l files shown above.
    Global Information for the term:
       Label, Atomic number, Number of electrons, number of configurations
           (2X,A6,A,F5.1,A,I3,A,I6)' )
       2 blank lines
       J value, number of eigenvalues: (//A8,I4,2X,A8,I4)'
       .For each eigenvalue index requested:
          . Ssms factor, gJ_LSJ, gJ_LS Zeeman factors: (3'(A8,f15.10)'
          . index of dominant configuration, energy, label (i6,f16.9,2x,A)
          . weight coefficients(eigenvector) '(7F11.8)'
    
    The command
    %"head Atom.j" shows the head of the file, the first 10 lines:
    ####
      Z=9     Z =   9.0  NEL =   7   NCFG =  14482
    
    
      2*J =    5  NUMBER =   1
       Ssms=    .0000000000    g_J=   1.2004638609  g_JLS=   1.2004638609
      6225   -97.668082391  2s(2).2p(3)2D3_2D
      .00000000  .00000000  .00000000  .00000000  .00000000  .00000000  .00000000
      .00000000  .00000000  .00000000  .00000000  .00000000  .00000000  .00000000
      .00000000  .00000000  .00000000  .00000000  .00000000  .00000000  .00000000
      .00000000  .00000000  .00000000  .00000000  .00000000  .00000000  .00000000
    ...........
    

    The column pointers are saved in binary format.

    
    
    


next up previous contents
Next: Parallel mpi_nonh, mpi_mchf. Up: I/O File Formats Previous: Parallel mpi_nonh, mpi_mchf.   Contents
2001-10-11