~siesta-maint/siesta/rel-4.0

Viewing all changes in revision 591.

  • Committer: Alberto Garcia
  • Date: 2019-02-11 16:36:09 UTC
  • mfrom: (590.1.3 4.0-n-pol)
  • Revision ID: albertog@icmab.es-20190211163609-sn0plv7m7d2mhrqr
Increase flexibility in the handling of pseudopotentials

* The maximum l for KB projectors is now automatically set to the
highest l in the pseudopotential file. The program will stop only if
there are not enough l-channels to construct all the PAOs needed with
the appropriate semilocal pseudopotentials.

* The reading of the PS.KB-projectors block has been made more robust,
actually allowing missing reference-energy lines. 'nkbmx' has been
increased to 3 in 'atmparams'.

(+ Fix for remaining problem in assignment of n-quantum number to
polarization orbitals. Removal of dead code.)

(+ Fix for duplicate symbols in Util/Gen-basis)

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