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Add the additional triples term when the field is on. #80

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Add the additional triples term when the field is on. #80

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zw0930
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@zw0930 zw0930 commented Oct 22, 2024 •
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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

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