(feat) optional mass weighting in VACF - #598
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August 15, 2026 19:21
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Summary
This PR adds an optional mass weight option to the VACF calculation in
properties.correlations.VelocityAutoCorrelation, similar to the implementation inpwtools, which is necessary for getting accurate spectra in multicomponent systems.Feature
Falsefor backwards compatibility. I.e., if the user passesmass_weighted=Trueinto the initializer, then the VACF is:rather than the unweighted case where$m_i = 1$ . The main changes are here, and are similar to the implementation in
pwtoolshere.Checklist
Before a pull request can be merged, the following items must be checked: