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Multicomponents #851

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@epolack epolack commented Apr 20, 2023

API question to settle

  • Possibility to have components for TermKinetic.kinetic_energies, RealSpaceMultiplication.potential to prevent loops on the components; but maybe in a second time (i.e., future PR). Implementing one at a time needed generalisations?
    It was what was done for the preconditioner before (e.g., hash 9869eb5)

Remaining points

Future PR

  • use a BlochWaves structure and BlochWave!!
  • add occupation to BlochWaves
  • not sure what to print by default (Base.show methods); maybe report to ψk::BlochWave.
  • see for how to do in a memory friendly-way operations such that
    for (σ, n) in eachindex(ψk::BlochWave; region=[:components, :bands])
  • Tullio.jl for when doing tricky stuff?

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@epolack epolack closed this Jun 20, 2023
@epolack epolack reopened this Jun 20, 2023
@epolack epolack force-pushed the multicomponents branch 13 times, most recently from 4b3d2f4 to 861982d Compare June 22, 2023 12:49
@epolack epolack force-pushed the multicomponents branch 5 times, most recently from 2a0c5b9 to 1683462 Compare December 21, 2023 22:14
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epolack commented Feb 2, 2024

@mfherbst Could you give me some feedback on this PR? It takes quite some time to keep it up to date with the master branch.

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mfherbst commented Feb 5, 2024

Could you give me some feedback on this PR? It takes quite some time to keep it up to date with the master branch.

Understood. I'm pretty busy right now, but I'll do it as soon as I can.

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epolack commented Feb 5, 2024

Sure, Thanks! I just wanted to make sure you had it on your radar :)

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4 participants