Start of Coulomb setup for xTB pt charges #1246
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bhourahine
added
enhancement
work in progress
Hamiltonian: xTB
Codecov ReportPatch coverage:
Additional details and impacted files@@ Coverage Diff @@
## main #1246 +/- ##
==========================================
- Coverage 69.72% 69.67% -0.05%
==========================================
Files 226 226
Lines 42243 42364 +121
==========================================
+ Hits 29452 29516 +64
- Misses 12791 12848 +57
☔ View full report in Codecov by Sentry. |
Added unit test
To a more logical place.
Back force on external charges still to check Quadrupole terms still to check
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External point charge model with xTB (note this will not cover all functionality required for general types of point charge).