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Save wavefunction array variables and scalar variables #36
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alexjuda
suggested changes
Oct 14, 2021
| @@ -140,6 +140,12 @@ def run_psi4( | |||
| "n_frozen_valence": wavefunction.frzvpi().sum(), | |||
| } | |||
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| results["scalar_variables"] = wavefunction.scalar_variables() | |||
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Is there a reason not to add this key together with others in the dict literal (lines 134-140)?
| results["array_variables"] = {} | ||
| for variable_name, value in wavefunction.array_variables().items(): | ||
| results["array_variables"][variable_name] = value.to_array().tolist() | ||
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Should the contents of the results dictionary be documented in this function's docstring?
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This PR updates
run_psi4to also return the array and scalar variables generated by psi4, such as dipole moment. Also black formatting has been applied to_psi4_test.py.