modify low_rank for one-body-matrix truncation reference #833
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mpharrigan
requested changes
Aug 18, 2023
| def test_one_body_squared_truncated(self): | ||
| one_body_matrix = numpy.array([[2.0, 1.5, 0.2],[1.5, 3.0, 1.0],[0.2, 1.0, 4.0]]) | ||
| truncation_reference = 1.0 | ||
| with self.assertRaises(ValueError): |
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why is this raising an error? please use assertRaisesRegex to test against (and document) the error message you expect
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| truncation_ref (float): Eigenvalues under this threshold reference will | ||
| be truncated for density matrix calculation. |
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document that this is optional and that None turns off truncation
| # If the truncation reference is valid, | ||
| # build truncated eigenvalues and eigenvectors | ||
| # based on the reference for density matrix | ||
| if truncation_ref is not None and isinstance(truncation_ref, float): |
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Let's rely on python duck typing for the type of truncation_ref instead of mandating that it is a float. E.g.: what if it's a np.float64?
| @@ -328,3 +328,11 @@ def test_one_body_squared_nonhermitian_raises_error(self): | |||
| with self.assertRaises(ValueError): | |||
| prepare_one_body_squared_evolution(one_body_matrix, | |||
| spin_basis=False) | |||
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| def test_one_body_squared_truncated(self): | |||
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can you add a test that actually works rather then just testing error handling
| retained_indices = numpy.where(eigenvalues < truncation_ref)[0] | ||
| eigenvalues = eigenvalues[valid_indices] | ||
| eigenvectors = eigenvectors[:, valid_indices] | ||
| print(f"Retained {len(valid_indices)} eigenvalues and truncated {len(retained_indices)} eigenvalues from the one-body-matrix.") |
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please do not print in library code
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This MR adds eigenvalue truncation parameter according to incomplete TODO for
prepare_one_body_squared_evolutionmethod.