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Committer:
Nick Papior
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Date:
2019-01-02 09:51:11 UTC
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Revision ID:
nickpapior@gmail.com-20190102095111-5xj9ml2lpd3152oc
Fixed reading/writing to siesta.nc basis file
1. Updated basis_io to *not* write empty stuff in the *.ion.nc files
for floating orbitals.
Prior to this commit the *ion.nc files contained vna, chlocal and
reduced_vlocal arrays which were always 0!
Now they are not written to the files since they are not used for
floating orbitals.
2. The CDF.Save was buggy when doing User.Basis t since reduced_vlocal
was not read in (reduced_vlocal is not contained in *ion files.
So now ncdf_siesta checks whether the radial functions are present,
and if so, then they will be written.
I have checked a basis calculation with 2 atoms, one ghost, the other not.
Then did 1) full calculation, 2) User.Basis calculation, 3) User.Basis.NetCDF
calculation. All 3 are the same.
This fixes lp:1810279.