Implement pos_kind='atom'
greschd opened this issue · comments
Implement reading the orbital positions from the atomic positions. For this, the orbital - atom correspondence needs to be made from the projections in the .win file.
I decided not to do this -- for some cases (e.g. the silicon example with sp3 orbitals) the results would be too wrong.
Maybe it could still be useful if it's restricted to non-hybrid orbitals -- or the hybrids could somehow be handled separately.