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Dipole correction #1299
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Dipole correction #1299
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Draft version with hard-coded values, total energy correction is not working yet.
Finite difference forcres agree with analytic one for periodic H2O molecule better than 1e-7.
@terminationshock You might give it a try at its current stage, the buildbot tests pass. |
Codecov ReportAttention: Patch coverage is
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 ☔ View full report in Codecov by Sentry. |
Thank you, @aradi . I have installed that version on our colleagues's VM. I will let you know when their tests are done. |
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. |
Ping to keep it alive. |
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. |
Dipole correction for slabs.
Currently only works for neutrals systems, slab has to be aligned along x/y with vacuum along z.
Todo: