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Environ v2.0

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@edan-bainglass edan-bainglass released this 15 Oct 14:13
· 607 commits to master since this release
v2.0
ec1b8cd

New in version 2.0:

  • double-cell functionality
  • semiconductor embedding functionality (thanks to Dr. Quinn Campbell)
  • F2003 OOP standards applied throughout the code
  • uniform formatting
  • calculation of the g-vectors was made internal to Environ,
    as well as the initialization of the dfftp variable type for
    the system and environment cells
  • during input reading, Environ outputs a summary of default settings

Problems fixed in version 2.0:

  • CP energies now contain correct de_dboundary terms
  • improved compatability with QE >= 6.3

Incompatible changes in version 2.0:

  • Environ no longer uses QE's addsonpatch.sh script during installation

Known problems in Environ 2.0 :

  • double-cell scaling
  • spurious forces with solvent_mode = 'system'
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