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Committer:
Alberto Garcia
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Date:
2019-02-11 16:36:09 UTC
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mfrom:
(590.1.3 4.0-n-pol)
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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)