TABLE OF CONTENTS

::pwtk::environ

NAME

::pwtk::environ

DESCRIPTION

Namespace for handling the ENVIRON calculations and ENVIRON's environ.in input.

Environ calculations are turned on by calling: 

       environ on

This command adds a --environ to the POSTFIX, hence pw.x (or cp.x, neb.x) are then executed by runPW as: 

       pw.x --environ ...

Note that when Environ is turned on, the call to runPW (or runCP, runNEB) also makes a backup copy of the environ.in file. For example, the following call: 

    runPW example

will make a backup copy of environ.in to environ.example.in

To turn off Environ, use: 

       environ off

As a utility, there are also "environ from_scratch" and "environ restart", i.e.: 

      environ from_scratch

is equivalent to 

      environ on
      ENVIRON { environ_restart = .false. }

and 

      environ restart

is equivalent to 

      environ on
      ENVIRON { environ_restart = .true. }