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 '*.scfout' where * 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 *.scfout

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

         % ./analysis_example *.scfout
         or 
         % ./analysis_example *.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:
   
                 read_scfout(argv);
        ******************************************************************