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Update release.notes.6.8

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Added nwpw bits
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Eric Bylaska 2017-12-12 10:33:25 -08:00 • committed by GitHub
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release.notes.6.8
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@ -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