BerkeleyGW 1.1 Beta

jdeslip's picture
Submitted by jdeslip on Mon, 06/30/2014 - 08:39

We are proud to announce the first public preview release in the 1.1 line of BerkeleyGW, on the Downloads page.
Update: the online manual ( html | pdf ) is now available.

Disclaimers: This release should not be considered production. There are some rough edges here, including the possibility of bugs, sparse documentation and the potential for file-format changes in the future. Please use with caution and, at minimum, test your build using the testsuite (you should actually always do this).

That said, there is a lot new in BerkeleyGW 1.1 beta. There have been over 2000 commits since BerkeleyGW 1.0. Highlights include:

1. Performance improvements of roughly 2x throughout the application from new methodologies, libraries, refactoring for improved memory re-use and vectorization.
- Parallel IO support with new HDF5 based file formats for Epsilon and BSE matrices.
- Hybrid MPI/OpenMP Support Throughout
- Support for Many-Core
- FFTW3 Support (and reduced size FFTs)

2. Improved interpolation in BSE, including inteqp.

3. Inclusion of static-remainder technique http://journals.aps.org/prb/abstract/10.1103/PhysRevB.87.165124

4. Improved Full-Frequency integration techniques using advanced quadrature methods.

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