Add function to rotate vibrational Hamiltonian to VSCF basis #6688
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Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## master #6688 +/- ##
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Coverage 99.62% 99.62%
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Files 476 477 +1
Lines 44733 44887 +154
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+ Hits 44564 44718 +154
Misses 169 169 ☔ View full report in Codecov by Sentry. |
soranjh
requested changes
Dec 11, 2024
Co-authored-by: Soran Jahangiri <[email protected]>
Co-authored-by: Soran Jahangiri <[email protected]>
Co-authored-by: Soran Jahangiri <[email protected]>
soranjh
reviewed
Dec 12, 2024
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Thanks @ddhawan11, I will approve after my final minor comments are addressed.
Co-authored-by: Soran Jahangiri <[email protected]>
Co-authored-by: Soran Jahangiri <[email protected]>
Co-authored-by: Soran Jahangiri <[email protected]>
Co-authored-by: Soran Jahangiri <[email protected]>
soranjh
reviewed
Dec 12, 2024
There was a problem hiding this comment.
Thanks @ddhawan11, added a final comment about better explaining the args.
Co-authored-by: Soran Jahangiri <[email protected]>
soranjh
approved these changes
Dec 13, 2024
Co-authored-by: Soran Jahangiri <[email protected]>
Co-authored-by: Soran Jahangiri <[email protected]>
Co-authored-by: Soran Jahangiri <[email protected]>
Co-authored-by: Soran Jahangiri <[email protected]>
Co-authored-by: Soran Jahangiri <[email protected]>
austingmhuang
requested changes
Dec 13, 2024
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Looks great @ddhawan11. Many coments, but all very minor comments; will approve when the non-optional ones are addressed.
Co-authored-by: Austin Huang <[email protected]>
Co-authored-by: Austin Huang <[email protected]>
Co-authored-by: Austin Huang <[email protected]>
austingmhuang
approved these changes
Dec 16, 2024
Co-authored-by: Austin Huang <[email protected]>
Co-authored-by: Austin Huang <[email protected]>
Co-authored-by: Austin Huang <[email protected]>
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Context:
Added functionality to rotate vibrational Hamiltonian integrals to VSCF basis
Description of the Change:
Benefits:
Possible Drawbacks:
Related GitHub Issues:
[sc-80080]