Release Notes for SIESTA-3.2
March 24, 2013

** GENERAL NOTES

Most of the changes over Siesta-3.1 are minor bug fixes and
improvements to the analysis tools.

To report any remaining issues, see Docs/REPORTING_BUGS

** MOST RELEVANT CHANGES SINCE SIESTA-3.1

This is only a subset of all the changes. A complete list can be found
in the Docs/CHANGES file.

BUG FIXES AND IMPROVEMENTS

*  Enable MD continuation runs even if the restart file is not available

   If the user has selected MD.UseSaveXV to continue an MD run from a
   previously computed set of positions and velocities (in the XV
   file), but the appropriate restart file is not found, the positions
   x(t) and velocities v(t-dt) are read from the XV file, and the
   positions are then backward-propagated by one time step using the
   Euler method to start the MD run from time (t-dt) with a consistent
   set of positions and velocities.

   In previous versions the program complained if the appropriate
   restart file was not available. This patch enables cross-restarts
   (i.e., an Annealing calculation followed by a Nose simulation)
   within the simple "reuse-the-XV-file" framework. The last point
   computed in the previous simulation will be basically repeated in
   the continuation run. For "seamless" continuations, the
   flavor-specific restart file is needed.

*  Improved the estimate of the 'automatic unit cell'

*  Use actual number of electrons in optical calculations

*  Fix auxiliary routine read_rho

   (Not really used in Siesta, but present for user-level programs)
  
*  Close netCDF file descriptors for DM and DMHS files

*  Include missing LDFLAGS symbol in some Util makefiles

*  Fix minor bug in denchar and obsolete output in domain_decom

ANALYSIS TOOLS
(See the manual for details)

*  New options for charge analysis: Voronoi, Hirshfeld, Bader
  
*  Extended the functionality of the 'eig2dos' program

*  New energy-range and band-index options in mprop

*  Enhanced 'bands' routine to write out the wavefunctions

*  New 'Fatbands' functionality

*  Modified Denchar to read the newer WFSX file format

*  Update of Andrei Postnikov's utilities to V0.4

COSMETIC CHANGES

There are now different file names for wavefunction output:

SystemLabel.bands.WFSX      : produced by BandLines + WFS.Write.For.Bands
SystemLabel.fullBZ.WFSX     : for COOP/COHP-related use
SystemLabel.selected.WFSX   : produced by WaveFuncKPoints
