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v0.2.0 #6

Merged
merged 92 commits into from
Aug 21, 2024
Merged

v0.2.0 #6

merged 92 commits into from
Aug 21, 2024

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EricaCMitchell
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Major changes, including:

  • Core input structure: to allow geometric and electric field derivatives
  • Inclusion of MP2-F12/3C(FIX)
  • OEI and TEI integral screening using basic Schwarz inequality
  • OpenMP for integral evaluation
  • Frozen-core support: independent for eventual Psi4 removal

Need to move Adam's version to separate version branch (v0.1.0) before merging

@EricaCMitchell
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It should be noted that the CI does not include include any MP2-F12 due to Psi4 not having a native implementation yet; this is in the works. Dipole testing exists but is skipped due to Libint not having Cartesian multipole derivatives. This has been addressed in a PR but has not been merged. Therefore, CI is not complete.

@EricaCMitchell EricaCMitchell merged commit b734cd6 into CCQC:master Aug 21, 2024
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