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. UseSetErrorOutput('stdout')to restore the old behavior. - Mixed calculation mode is no longer marked as experimental.
Config()now accepts theutaflag.SetUTA()is marked as deprecated.- Added convenience
OptimizePotential()call combiningConfigEnergy(0),OptimizeRadial(), andConfigEnergy(1). - Added
RequireVersion(). - Alternative "per-ion" forms of several functions are documented.
- The SQLite DB now includes the
utaflag per level; format version changed to 4, one needs to recompile any code against the updated cfacdb library. - The
cfacdbuutility 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.