rearrange

Qiskit · Oct 28, 2024 · bcd1dd0 · bcd1dd0
1 parent 6b7c5f3
commit bcd1dd0
Showing 1 changed file with 7 additions and 6 deletions.
diff --git a/qiskit_addon_sqd/fermion.py b/qiskit_addon_sqd/fermion.py
@@ -127,17 +127,18 @@ def solve_fermion(
         verbose=verbose,
         max_cycle=max_davidson,
     )
-    # Convert the PySCF SCIVector to internal format
-    sci_state = SCIState(
-        amplitudes=np.array(sci_vec), ci_strs_a=sci_vec._strs[0], ci_strs_b=sci_vec._strs[1]
-    )
 
     # Calculate the avg occupancy of each orbital
-    dm1 = myci.make_rdm1s(sci_state, norb, (num_up, num_dn))
+    dm1 = myci.make_rdm1s(sci_vec, norb, (num_up, num_dn))
     avg_occupancy = [np.diagonal(dm1[0]), np.diagonal(dm1[1])]
 
     # Compute total spin
-    spin_squared = myci.spin_square(sci_state, norb, (num_up, num_dn))[0]
+    spin_squared = myci.spin_square(sci_vec, norb, (num_up, num_dn))[0]
+
+    # Convert the PySCF SCIVector to internal format
+    sci_state = SCIState(
+        amplitudes=np.array(sci_vec), ci_strs_a=sci_vec._strs[0], ci_strs_b=sci_vec._strs[1]
+    )
 
     return e_sci, sci_state, avg_occupancy, spin_squared