[CPMD-list] New CPMD Version released

[Jim Kress]

The new site looks great!

Good work.

Jim 

> -----Original Message-----
> From: cpmd-list-bounces at cpmd.org 
> [mailto:cpmd-list-bounces at cpmd.org] On Behalf Of Alessandro Curioni
> Sent: Friday, May 28, 2004 11:45 AM
> To: cpmd-list at cpmd.org
> Subject: [CPMD-list] New CPMD Version released 
> 
> 
> 
> 
> 
> 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
> 
> 
> 
> 
> 
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