Fix reading of basis

[nils-wittemeier]

This partially reverts a change that breaks the reading of basis orbitals from 'ORB_INDEX' file when multiple species are present.

The current version works fine for the first species. However, not for the next species.

This happens because, as soon as the loop reaches a new species it will try to create a new atom. Instead of first reading all orbitals for the new species. When checking whether the current i_s is in the list of species we really want to check it for the previous atom, not for the current atom.

Hence, moving the definition of i_s below is necessary.

I assume this change was intended to avoid, accessing i_s or spec before they are first assigned.

Instead, I suggest assigning an arbitrary value before the loop. The initial value will never to used, because i_a != ia can not happen before the second iteration of the loop.

[codecov]

Codecov Report

Merging #519 (3108137) into main (3294555) will increase coverage by 0.22%.
The diff coverage is 100.00%.

❗ Current head 3108137 differs from pull request most recent head 9b7d872. Consider uploading reports for the commit 9b7d872 to get more accurate results

@@            Coverage Diff             @@
##             main     #519      +/-   ##
==========================================
+ Coverage   86.94%   87.17%   +0.22%     
==========================================
  Files         346      353       +7     
  Lines       44406    45392     +986     
==========================================
+ Hits        38609    39570     +961     
- Misses       5797     5822      +25     

Impacted Files	Coverage Δ
sisl/io/siesta/orb_indx.py	95.83% <100.00%> (+0.05%)	⬆️
sisl/io/tbtrans/delta.py	92.73% <0.00%> (-1.11%)	⬇️
sisl/io/tbtrans/tests/test_delta.py	99.17% <0.00%> (-0.83%)	⬇️
sisl/supercell.py	96.00% <0.00%> (-0.17%)	⬇️
sisl/grid.py	86.01% <0.00%> (ø)
sisl/unit/base.py	82.08% <0.00%> (ø)
sisl/io/__init__.py	100.00% <0.00%> (ø)
sisl/geom/surfaces.py	96.64% <0.00%> (ø)
sisl/io/tbtrans/sile.py	100.00% <0.00%> (ø)
sisl/physics/overlap.py	80.00% <0.00%> (ø)
... and 30 more

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[zerothi]

Thanks for this! :)

Could you please have a look #516 ?