Fix bugs in optimize_orbitals related to open-shell workflows #71
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caleb-johnson
changed the title
kevinsung
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Oct 7, 2024
qiskit_addon_sqd/fermion.py
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| dm2 = np.asarray(dm2_chem.transpose(0, 2, 3, 1), order="C") | ||
| dm11, dm22 = myci.make_rdm1s(amplitudes, num_orbitals, (num_up, num_dn)) |
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The variable names don't seem very descriptive to me. I suggest dm1a, dm1b instead.
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Fixes #70
Fixes a bug in open-shell workflows causing the spin-up and spin-down average occupancies returned from optimize_orbitals to both reflect the occupancies of the spin-up orbitals, rather than returning both the spin-up and spin-down occupancies.