Interface for developers

An interface for developers is provided. If you want to use the Kohn-Sham Hamiltonian, the overlap, and the density matrices, Then these data can be utilized by the following steps.

  1. HS.fileout

    Include the keyword, HS.fileout, in your input file as follows:

      HS.fileout                    on      # on|off, default=off

    Then, these data are output to a file 'System.Name.scfout' where System.Name means System.Name in your input file.

  2. make analysis_example

    In the directory 'source' compile by

      % make analysis_example

    Then, an executable file, analysis_example, is generated in the directory, 'work'.

  3. ./analysis_example System.Name.scfout

    Move to the directory 'work', and then perform the program as follows:

      % ./analysis_example System.Name.scfout
      % ./analysis_example System.Name.scfout > HS.out

    You can find the elements of the Hamiltonian, the overlap, and the density matrices in a file 'HS.out'

  4. explanation of analysis_example

    In a file 'analysis_example.c' you can find a detailed description for these data. A part of the description is as follows:

      You can utilize a filename.scfout which is generated by the SCF
      calculation of OpenMX by the following procedure:
      1. Define your main routine as follows:
      int main(int argc, char *argv[]) 
      2. Include a header file, "read_scfout.h", in your main routine
      (if you want, also in other routines) as follows:
      #include "read_scfout.h"
      3. Call a function, read_scfout(), in the main routine as follows: