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