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Committer:
Alberto Garcia
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Date:
2019-02-12 13:34:24 UTC
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mfrom:
(757.1.3 trunk-merge-nkb)
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Revision ID:
albertog@icmab.es-20190212133424-w7pndg16gfnfp3iu
Merge 4.1:1065: handling of pseudopotentials, fixes
* The maximum l for KB projectors is now automatically set to the
highest l in the pseudopotential file. The program will use Vlocal to
construct the PAOs if there are not enough l-channels of 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 6 in 'atmparams' (= 3 x 2(lj))
(+ 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)