diff --git a/release.notes.6.8 b/release.notes.6.8 index e4913fdee9..dbe603cc81 100644 --- a/release.notes.6.8 +++ b/release.notes.6.8 @@ -31,12 +31,19 @@ Gaussian basis DFT & TDDFT (linear-response and real-time) * Valence-to-core X-ray emission spectroscopy (VtC-XES) with TDDFT Plane-wave DFT and dynamics - - * - + * Changed default compilation to use USE_MPIF=y and USE_MPIF4=y. To return to old defauls use set USE_MPIF=n and + USE_MPIF4=n. + * Upgraded all of the PSPW to use the OpenMP-MPI programming model. Significant performance improvements seen on + large core machines, especially KNL. + * Added Damle-Lin-Ying localization algorithm + * Added localized exact exchange algorithms for AIMD + * AIMD/MM lambda coupling parameter added that defines the strength of coupling between AIMD and MM. Useful for + calculating solvation energies. + Properties * MoVIPac interface (contact Jochen Autschbach (SUNY, Buffalo)) + * Added bondings constraint to the constraint module. Useful constraint for mapping out basic chemical reactions. Enhancement