CPMD新版3.11.1今天发布

[军]

官方Maillist今天通告了CPMD3.13.1新版发布的消息。

根据这封邮件，新版的几项重要改进：Manual更新，新的manual包括了一个简明的理论介绍，一个小的tutorials,一些讨论，一个扩展的
赝势库，更多的第三方工具（例如matadynamics自由能表面构建）和一个开发人员的自动测试包。

新的功能包括：
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, I
sotropic 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.

赶快看看有没有你要找的功能。

[军]

I made a mistake in the title, it's 3.13.1, not 3.11.1. Sorry about
that.