CCL: NEW CPMD version 3.13.1 available for download

 Sent to CCL by: "Alessandro  Curioni" [cur.:.zurich.ibm.com]
 Dear Collegues,
 it is with pleasure  to announce that  finally  the new cpmd  version 3.13.1 is
 available for download -
 I suggest everybody  to download and install the new version since it contains
 many
 improvement , new features and  bug fixes.
 This version is accompanied by a significantly revised manual now including a
 small theory section, brief tutorials and other discussions of practical issues
 of the manual (thanks to A. Kohlmeyer and J. Hutter),  an exteded
 pseudopotential library,  more contributed tools ( e.g. metadynamics free energy
 surface reconstruction) and  a developer automatic test suite ( thanks to G.
 Matthias and S. Ivanov).
 New functionality includes additional distributed linear algebra code for
 initialization, final wavefunction projection and Friesner diagonalization ,
 mean free energy path search method, multiscale shock method, Langevin
 integrator for metadynamics with extended Lagrangian, calculation of
 non-adiabatic couplings, Landau-Zener Surface hopping, ROKS-based Slater
 transition-state density, linear-response DFPT with a ROKS-based reference
 state, simplified van der Waals correction according to Grimme, simplified ROKS
 input options with hard-wired variants of modified Goedecker algorithms for
 ROKS, PBEsol functional, ports to IBM Blue Gene/P and MacOS-X/x86, improved
 ultrasoft pseudopotential parallelization (VDB) (MPI and OpenMP), optimizations
 for scalar CPUs, new collective variables for metadynamics, variable cell
 support in DCD output, isotropic and zflexible cell for Parrinello-Rahman
 dynamics, damped dynamics and Berendsen thermostats for electrons, ions and
 cell, support for BO-MD with path integrals, support for completely reproducible
 outputs for CPMD TestSuite, consistent and updated unit conversions throughout
 the code, improved energy conservation in MD methods, spin-density Mulliken
 analysis, aClimax format output of vibrational frequencies, optimization scheme
 for Goedecker pseudopotential parameters for use as link atoms in QM/MM
 applications, support for QUENCH BO with PCG MINIMIZE when using VDB potentials,
 corrections for a number of serious bugs in the Gromos QM/MM code, use of PDB
 format coordinate files for amber2gromos, task group support for Gromos QM/MM
 with SPLIT option, BO-MD with EXTRAPOLATE WFN fully restartable, ASPC
 extrapolation for BO-MD, access to QM and MM energy in QM/MM calculations.
 I would like to thanks all the (many) people that helped  for the shaping of
 this release and  in particular  M. Boero,  A. Kohlmeyer, N. Nair, C. Bekas,  J.
 Friedrichs, R.  Vuilleumier, C. Mundy and J. Hutter.
 I take the occasion to ask  your help  for updates of the pubblication list as
 usual  and wish you a good computing time with CPMD -
 Best Regards,
 Alessandro Curioni for the CPMD team