Fix RDM basis set rotation#1325
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RDM basis set rotations now use the conjugate of the rotation matrices. Added new tests that will fail if the old convention is used.
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This pull request implements the rotate_basis method for the InteractionRDM class, which rotates its orbital basis using the conjugate of the provided rotation matrix. Additionally, it introduces unit tests to verify the basis rotation functionality and to confirm the invariance of expectation values under basis rotations. No review comments were provided, so there is no feedback to address.
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mhucka
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Nice! Thank you for this.
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This fixes #603, where RDM basis set rotations incorrectly used the same rotation matrices as operators instead of the conjugate.
The
rotate_basis()method is now overridden ininteraction_rdm.py.Added new tests that check the
rotate_basis()method and will fail if old convention is used.