Review and update test modules #28
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Changes: - Modified the compilation script's lower bound for the radial grid from 1e-5 to 1e-30. - Added separate tests for density and derivatives of density. - Included Boron test case.
… sets. Changes: - Update the test files to account for changes in the copilation script. - Use lower precision to verify equality of arrays using numpy.allclose instead of numpy.testing.assert_almost_equal.
… covalent radius for the HF numeric dataset.
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@gabrielasd I changed some of the |
marco-2023
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Mar 5, 2024
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msricher
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May 13, 2024
Review and update test modules
msricher
pushed a commit
that referenced
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May 13, 2024
Review and update test modules
marco-2023
pushed a commit
that referenced
this pull request
May 13, 2024
Review and update test modules
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This PR updates the tests for the evaluation of the gradient of the density in the numeric, slater and gaussian datasets.
For the Slater dataset, the main problem was caused by incorrect .msg and Numpy array data files used in the tests.
In the case of the numeric Hartree-Fock set, there are discrepancies between the values of the derivative of the density computed from the splines and the original raw data in the vicinity of the nuclei. The current tests that pass, do not include these points.
The corresponding tests for the gaussian dataset still fail. One reason may be that the values used to compare against are a poor reference (gradient computed with numpy)