Fix bugs in optimize_orbitals related to open-shell workflows (#71)

* Fix OO bug

* Fix bug in RDM creation

* Update release note

* Fix spin-down occs

* Fix bugs in orbital optimization affecting open-shell

* typo

qiskit_addon_sqd/fermion.py

@@ -231,16 +231,17 @@ def optimize_orbitals(
         )
 
         # Generate the one and two-body reduced density matrices from latest wavefunction amplitudes
-        dm1, dm2_chem = myci.make_rdm12(amplitudes, num_orbitals, (num_up, num_up))
+        dm1, dm2_chem = myci.make_rdm12(amplitudes, num_orbitals, (num_up, num_dn))
         dm2 = np.asarray(dm2_chem.transpose(0, 2, 3, 1), order="C")
+        dm1a, dm1b = myci.make_rdm1s(amplitudes, num_orbitals, (num_up, num_dn))
 
         # TODO: Expose the momentum parameter as an input option
         # Optimize the basis rotations
         _optimize_orbitals_sci(
             k_flat, learning_rate, 0.9, num_steps_grad, dm1, dm2, hcore, eri_phys
         )
 
-    return e_qsci, k_flat, [np.diagonal(dm1), np.diagonal(dm1)]
+    return e_qsci, k_flat, [np.diagonal(dm1a), np.diagonal(dm1b)]
 
 
 def rotate_integrals(

releasenotes/notes/oo-bug-occs-3c348b86ee03857f.yaml

@@ -0,0 +1,4 @@
+---
+fixes:
+  - |
+    Fixed a bug in open-shell workflows which would cause :func:`qiskit_addon_sqd.fermion.optimize_orbitals` to crash with a ``malloc`` error.