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[Bug 1346978] Re: Find a way to distinguish exchange from correlation in Abinit pspxc code

 

Since Abinit is just performing basic consistency checks for XC when
reading a pseudopotential, a convention should be enforced at the level
of the pseudopotential generators. Since the only generator currently
using LibXC codes is APE, we will follow its convention:

  - ( exchange + 1000 * correlation )

This will be propagated to Abinit as well and included in the format
specifications.

** Changed in: libpspio
       Status: New => Opinion

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https://bugs.launchpad.net/bugs/1346978

Title:
  Find a way to distinguish exchange from correlation in Abinit pspxc
  code

Status in Libpspio pseudopotential I/O library:
  Opinion

Bug description:
  In the pspxc code used by Abinit for Libxc functionals there is no
  simple way to distinguish exchange from correlation, as the order in
  which they are specified is not fixed.

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