WIP: Meta gga

[toxa81]

TODO list

• derivation and documentation of MT matrix elements for vtau correction @toxa81 for LAPW
• draft implementation of matrix elements; logically, it should be part of Hamiltonian0
• re-use Laplacian radial function calculation (need to compute a couple of derivatives and combine them into a final radial function)
• draft MT contribution to LAPW hamiltonain
• interstitial contribution from vtau to LAPW Hamiltonian @toxa81
• store tau as spin-up, -dn Periodic_function in Denisty class @abussy
• consider moving other radial integrals from atom and atom_symmetry_class to Hamiltonian0
• draft implementation of tau calculation
• add contribution to tau from core electrons
• need to compute gradient of wave-functions for core electrons; on a simple side - those are spherically symmetric states; on the difficult side - they are 2-component Dirac spinors

[toxa81]

It's strange that there are so many commits, definitely from the unrelated changes. It will make sense to make the diff of the current changes and reapply them again on a clean fork. Also, before making more changes to the actual code, PR has to pass ci/cd

[simonpintarelli]

It's strange that there are so many commits, definitely from the unrelated changes. It will make sense to make the diff of the current changes and reapply them again on a clean fork. Also, before making more changes to the actual code, PR has to pass ci/cd

Seems the branch is attached to a commit 1yr ago:

[abussy]

Just so that we are on the same line @toxa81, you take care of tau functionals for FLAPW overall? We wouldn't want to duplicate work. In any case, what you do in b84eb3b is cleaner than what I was cooking up.

[toxa81]

@abussy can you have a look how to base changes on top of clean development branch. What we have how is bad

[abussy]

Fixed the mess with the commits. You'll have to overwrite your local branch with this one before pushing anything (otherwise we risk creating the mess again)

[toxa81]

Fixed the mess with the commits. You'll have to overwrite your local branch with this one before pushing anything (otherwise we risk creating the mess again)

How I should do it?

[abussy]

On your local meta-gga branch: git fetch --all, followed by git reset --hard {remote}/meta-gga, where {remote} refers to this github repo (typically origin or upstream). You can check with git remote -v