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lines changed Original file line number Diff line number Diff line change @@ -253,4 +253,8 @@ def beta_unoccupied(i):
253253 alpha_unoccupied (b ),
254254 alpha_occupied (j )] = value / 2.
255255
256- return single_amplitudes , double_amplitudes
256+ # Package into InteractionOperator.
257+ molecule = InteractionOperator (0.0 ,
258+ single_amplitudes ,
259+ double_amplitudes )
260+ return molecule
Original file line number Diff line number Diff line change @@ -225,11 +225,10 @@ if &run_ccsd:
225225
226226 # Merge CC amplitudes into molecule by parsing
227227 psi_filename = outfile_name()
228- single_amplitudes, double_amplitudes = parse_psi4_ccsd_amplitudes(
228+ ccsd_amplitudes = parse_psi4_ccsd_amplitudes(
229229 2 * molecule.n_orbitals,
230230 molecule.get_n_alpha_electrons(),
231231 molecule.get_n_beta_electrons(),
232232 psi_filename)
233- molecule.ccsd_single_amps = single_amplitudes
234- molecule.ccsd_double_amps = double_amplitudes
233+ molecule.ccsd_amplitudes = ccsd_amplitudes
235234 molecule.save()
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