Splitting xc_get_vxc

Description

Splitting the calculation of the exchange-correlation potential in a part for computing the internal quantities needed and a part that actually performs the calculation using them.

Some unecesseray initializations are removed.

Moreover, the need or not to compute the Laplacian of the density is now properly treated by Octopus.

Checklist

• I have checked that my code follows the Octopus coding standards
• I have added tests for all the new features added in this request.

changed milestone to %12.0

added Refactoring label

@micael.oliveira Do you think you could review this merge request ?

Codecov Report

Merging #1554 (b3bc644f) into develop (6613bf14) will increase coverage by 0.00%. The diff coverage is 56.81%.

@@           Coverage Diff            @@
##           develop    #1554   +/-   ##
========================================
  Coverage    67.01%   67.02%           
========================================
  Files          541      542    +1     
  Lines        96597    96675   +78     
========================================
+ Hits         64738    64792   +54     
- Misses       31859    31883   +24     

Impacted Files	Coverage Δ
src/electrons/v_ks.F90	84.77% <ø> (ø)
src/hamiltonian/hamiltonian_elec.F90	75.07% <ø> (ø)
src/hamiltonian/xc.F90	88.78% <ø> (ø)
src/hamiltonian/xc_vxc_inc.F90	64.93% <ø> (+2.22%)
src/scf/scf.F90	84.28% <ø> (ø)
src/interactions/xc_interaction.F90	55.81% <55.81%> (ø)
src/electrons/electrons.F90	72.52% <100.00%> (+0.24%)

---

Continue to review full report at Codecov.

Legend - Click here to learn more Δ = absolute <relative> (impact), ø = not affected, ? = missing data Powered by Codecov. Last update 6613bf1...b3bc644. Read the comment docs.

added 1 commit

• 20709e64 - Splitting the calculation of the exchange-correlation potential in a part for...

Compare with previous version

added 25 commits

• 20709e64...3b3af60d - 24 commits from branch develop
• c9083e7f - Splitting the calculation of the exchange-correlation potential in a part for...

Compare with previous version

added 508 commits

• 6dec49f8...032e972d - 506 commits from branch develop
• f9df5619 - Splitting the calculation of the exchange-correlation potential in a part for...
• ea63cac5 - Introducing an xc interaction.

Compare with previous version

added 1 commit

• ab624e9b - Move some code to the xc_interaction file.

Compare with previous version

added 56 commits

• ab624e9b...6613bf14 - 53 commits from branch develop
• c017d59f - Splitting the calculation of the exchange-correlation potential in a part for...
• ec2ed268 - Introducing an xc interaction.
• 9d1e7684 - Move some code to the xc_interaction file.

Compare with previous version

added 1 commit

• b3bc644f - Move some code to the xc_interaction file.

Compare with previous version

General question: Do you want to merge this MR as it is, or is this still work in progress, as there are currently just the skeletons of some new routines.

@martin.lueders In my view, this set of changes is self sending and I wanted to have it merge before continuing working on the other electron-electron interactions like vdW or hartree.

@micael.oliveira It would be good if you could also review this merge request, as you know and understand this part of the code quite well.

OK, this is fine for me. I just wanted to be sure that it is finished from your side, before approving and possibly merging it.

added 1 commit

• 1460c76c - Adding an assert.

Compare with previous version

added 1 commit

• aa702ca1 - Changing the xc interaction to be an density interaction.

Compare with previous version

@micael.oliveira Following our discussion, I now made the xc interaction a child class of density_interaction.