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OCEAN v2 beta 1

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@jtv3 jtv3 released this 05 Jan 15:35
· 1112 commits to develop since this release
v2.0-beta.1
73a14ea

v. 2.0

Major Features:

  1. RIXS! The valence BSE code (formerly AI2NBSE by Hadley Lawler, et al) is now included, allowing for direct RIXS calculations with a relatively simple workflow. See the diamond example.
  2. The optimal basis functions (PAW-style reconstruction) has been improved. Thanks to Eric Shirley for these changes.

Minor Features:

  1. Changes under the hood to MPI calls in the BSE.
  2. More consistent determination of the Fermi level for metallic systems.

Bug fixes

  1. Some bugs that surfaced with MPI calls, see Makefile.arch.example for new -D__OLD_MPI flag.
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