CPMD Version 3.9

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 meta-dynamics 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. Modified ROKS, Ports to MacOS-X/PPC, Cray X1, and Intel EM64t, k-points with swap files are working again on many platforms, detection of incompatible Vanderbilt pseudopotentials.