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@zw0930
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@zw0930 zw0930 commented Oct 22, 2024

Description

Add the missing term in the triples equation when the field is on.

Todos

Notable points that this PR has either accomplished or will accomplish.

  • Add a method in cctriples to calculate the full set of triples.
  • Modify the cc_pert functions and add the additional term.
  • Modify ccwfn, cclambda, and ccdensity to calculate the full set of triples and the additional two terms only when the field is on.
  • Add GPU version of the code.
  • Clean up comments and commented out lines for testing.
  • Test the modification.

Questions

  • Question1

Status

  • Ready to go

@lothian
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lothian commented Jul 2, 2025

What's the status of this PR, Zhe?

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2 participants