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cfac-1.7.0

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@fnevgeny fnevgeny released this 29 Sep 09:23
· 35 commits to master since this release
v1.7.0
8e73821

This is a major release. Please note that it introduces a few backward-incompatible changes.

  • Level names are now guaranteed to be unique within the same ion; a repeating (in the previous versions) name will now have one or more asterisks appended.
  • CorrectEnergy() now expects a file with levels identified by their names instead of indices.
  • By the end of calculations, a warning is issued if not all energy corrections have been applied.
  • Improved calculations of CE between nearly degenerate levels.
  • Atomic constants updated to their current CODATA values.
  • The obsolete form of Structure() is dropped.
  • Removed non-functional SetTransitionMaxE/M() calls.
  • Removed SetModName().
  • Added SetErrorOutput() function to redirect the error/warning messages to a file.
  • By default, the output is set to stderr. Use SetErrorOutput('stdout') to restore the old behavior.
  • Mixed calculation mode is no longer marked as experimental.
  • Config() now accepts the uta flag.
  • SetUTA() is marked as deprecated.
  • Added convenience OptimizePotential() call combining ConfigEnergy(0), OptimizeRadial(), and ConfigEnergy(1).
  • Added RequireVersion().
  • Alternative "per-ion" forms of several functions are documented.
  • The SQLite DB now includes the uta flag per level; format version changed to 4, one needs to recompile any code against the updated cfacdb library.
  • The cfacdbu utility can detect whether (a subset of) a DB was prepared in the detailed, UTA, or mixed mode.
  • Fixed printing stats of multisession DB's.
  • Various cosmetic fixes and documentation updates.
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