
Directory siesta/Src/Util/SiestaSubroutine/FmixMD contains examples
of the use of siesta-as-a-subroutine.

One of them ('driver') implements the mixed-force
accelerated dynamics described in E.Anglada, J.Junquera, and J.M.Soler, 
PRE 68, 055701 (2003). 

To run the examples:

1) Enter subdirectory Src to compile the examples using the makefile
   provided.
2) Install and compile the siesta program.

(The following steps can be done automatically using the 'test.sh' script,
 but make sure it is setup correctly)

3) Create a new subdirectory and copy the files driver.dat, 
   h2o.fast.fdf, and h2o.conv.fdf from this directory to it.
4) Generate the pseudopotentials for H and O (see the siesta manual for
   instructions)
5) Copy or set symbolic links to the driver and siesta programs
6) Run the driver with 'driver < driver.dat > driver.out'
   (or the other examples appropriately)
7) Compare the files driver.out, h2o.fast.out, and h2o.conv.out 
   with those included in this directory.

J.M.Soler. Jan 2004.
A. Garcia. Dec 2006.
