Subject: CPMD code new release v3.9 .

From: Alessandro Curioni <cur[at]zurich.ibm.com>
Date: Fri, 28 May 2004 17:47:06 +0200

Dear  Friends,

version  3.9 is finally ready for distribution.

You can download it from the NEW CPMD web site at www.cpmd.org, were you
can find many additional informations, scripts, pseudopotential libraries
and
 a new searcheable mailing  list archive.

Many new developments, improvements, cleanups, and bug fixes have been
added since the last public version of the code.

Most notably, the methodology for reactive Car-Parrinello metadynamics is
made available in this version.

Other new functionality includes G-space localization of wavefunctions,
Hockney-type Poisson Solver for slabs with influence function in G-Space,
code to determine molecular KS states from Wannier functions, code for
trajectory analysis, calculation of dipole moments using the Berry phase
and in real space, transition matrix elements between orbitals, growth
function for constraints and restraints, new code for applying static
electrical fields, periodic or final diagonalization of WF, and dumping
files for PDOS.

Improvements of the code include performance and OpenMP improvements,
improved code for keeping wavefunction in real space, updated TDDFT, SAOP
TDDFT functional, a much improved configure script, bug fixes for HF
exchange, screened exchange, cleanup of memory management, more checks on
unsupported options, fixed constraints in geometry optimization.

Happy computing!

The CPMD Team