Cosmo features

[aradi]

Contains some Cosmo features

• Calculate volume based on the divergence theorem
• Fix surface area calculation to take the switch-function into account
• Fix sign in dielectrics
• Fix the issue with the epsilon, which is calculated differently as in the original COSMO papers (and seem to contain a factor of 1/2)

[codecov]

Codecov Report

Base: 69.32% // Head: 69.33% // Increases project coverage by +0.00% 🎉

Coverage data is based on head (48ce9d1) compared to base (4be1e81).
Patch coverage: 100.00% of modified lines in pull request are covered.

Additional details and impacted files

@@           Coverage Diff           @@
##             main    #1119   +/-   ##
=======================================
  Coverage   69.32%   69.33%           
=======================================
  Files         220      220           
  Lines       40623    40640   +17     
=======================================
+ Hits        28162    28177   +15     
- Misses      12461    12463    +2     

Impacted Files	Coverage Δ
src/dftbp/dftbplus/initprogram.F90	82.52% <ø> (ø)
src/dftbp/solvation/solvinput.F90	87.50% <ø> (ø)
src/dftbp/solvation/cosmo.F90	89.80% <100.00%> (+0.72%)	⬆️
src/dftbp/math/ranlux.F90	57.84% <0.00%> (-1.97%)	⬇️

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[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]

Still active, depends on centrally generated full neighbor lists.

[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.