Update CC amplitude loading (#8)

Author: jarrodmcc

fermilibpluginpsi4/_psi4_conversion_functions.py

@@ -253,8 +253,4 @@ def beta_unoccupied(i):
                               alpha_unoccupied(b),
                               alpha_occupied(j)] = value / 2.
 
-    # Package into InteractionOperator.
-    molecule = InteractionOperator(0.0,
-                                   single_amplitudes,
-                                   double_amplitudes)
-    return molecule
+    return single_amplitudes, double_amplitudes

fermilibpluginpsi4/_psi4_template

@@ -225,10 +225,11 @@ if &run_ccsd:
 
         # Merge CC amplitudes into molecule by parsing
         psi_filename = outfile_name()
-        ccsd_amplitudes = parse_psi4_ccsd_amplitudes(
+        single_amplitudes, double_amplitudes = parse_psi4_ccsd_amplitudes(
             2 * molecule.n_orbitals,
             molecule.get_n_alpha_electrons(),
             molecule.get_n_beta_electrons(),
             psi_filename)
-        molecule.ccsd_amplitudes = ccsd_amplitudes
+        molecule.ccsd_single_amps = single_amplitudes
+        molecule.ccsd_double_amps = double_amplitudes
         molecule.save()