Utility Scripts for running PAW

There are two major reasons for scripts to run PAW:

• the input can be quite difficult and confusing using the cntl/strc files read by PAW

-> to avoid this there are two conversion scripts make_cntl and make_strc
• most tasks need more than one run of PAW

-> to avoid this there are a couple of runscripts that make life easier here

"Old" Scripts

    ~program/paw/util/

and in the subdirectory of this

    ~program/paw/util/paw_scripts/

The README covering these scripts can be found in

    ~program/paw/doc/old_readme/README.paw_opt
 
 
 

"New" Scripts

    ~program/paw/scripts/

There is no subdirectory and all the scripts and aditional files will be in this one directory.
If you include this path into your standard path you can execute all scripts directly without copying them
or typing the whole path.

for csh/tcsh users:
put a line like
    set path=(/usr/program/paw/scripts $path)
into your .cshrc or .tcshrc file

All scripts rely on a simple input format similar to that used in many other QM codes.
It is keyword-driven and free format. All conversion and runscripts access this one input-file to
get the necessary information. There are five sections to cover
 
 

• The conversion scripts make_cntl and make_strc
• The runscript paw_run
• The "strategy" script paw_opt
• Format of the input file (reference for all keywords)
• Other Utilities