dbaAutomator Now Available for BerkeleyGW

A new Python code, dbaAutomator, is now available to help BerkeleyGW users working on molecular crystals verify the convergence of the fine k-point grid and perform double-Bader analysis (DBA) of exciton character. A full account is provided in Journal of Physics: Condensed Matter, https://doi.org/10.1088/1361-648X/ab699e. Briefly, to check the fine grid convergence, dbaAutomator applies a criterion based on requiring that the exciton wave-function should be mostly contained in the central region of the super-cell.  To streamline the performance of DBA, the code determines the hole positions to sample, generates input files for BerkeleyGW calculations, and computes the degree of charge transfer character for the resulting exciton wave-functions. The dbaAutomator code is distributed under an open-source GPL license. The code and documentation can be downloaded from the URL: https://github.com/BLABABA/dbaAutomator.

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