Transform and Envelope - Githubissues

ACEsuit / ACEpsi.jl

ACE wave function parameterizations

MIT License

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Closed cortner closed 1 year ago

cortner commented 1 year ago

this PR implements coordinate transform and envelope function. Performance has not yet been tested and optimized to match the untransformed model.

cortner commented 1 year ago

@CheukHinHoJerry -- this PR also fixed the laplacian bug. The main branch is now ready for you to incorporate the spins.