Dipole correction

[aradi]

Dipole correction for slabs.

Currently only works for neutrals systems, slab has to be aligned along x/y with vacuum along z.

Todo:

• Correction for neutral systems
• More detailed/meaningful test of the energy expression (potential seems to behave correctly)
• Generalize for charged cases
• Allow for x- or y- as orthogonal axis in user input (internally the axis is parameterized already)

[aradi]

@terminationshock You might give it a try at its current stage, the buildbot tests pass.

[codecov]

Codecov Report

Attention: 16 lines in your changes are missing coverage. Please review.

Comparison is base (849996e) 69.72% compared to head (864763f) 69.77%.
Report is 168 commits behind head on main.

Files	Patch %	Lines
src/dftbp/dftbplus/parser.F90	89.39%	7 Missing ⚠️
src/dftbp/dftb/dipolecorr.F90	76.00%	6 Missing ⚠️
src/dftbp/dftb/scc.F90	85.71%	3 Missing ⚠️

Additional details and impacted files

@@            Coverage Diff             @@
##             main    #1299      +/-   ##
==========================================
+ Coverage   69.72%   69.77%   +0.04%     
==========================================
  Files         226      228       +2     
  Lines       42243    42491     +248     
==========================================
+ Hits        29452    29646     +194     
- Misses      12791    12845      +54     

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[terminationshock]

Thank you, @aradi . I have installed that version on our colleagues's VM. I will let you know when their tests are done.

[stale]

This pull request has been automatically marked as stale because it has not had recent activity. It will be closed if no further activity occurs.

[aradi]

Ping to keep it alive.