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Hi all, here's the updated docstrings. I have also refactored some of the old code, e.g. unified how we compute moments of fitted density, get converged dm/mf, optimized some of the initial guesses. Also added |
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liam-o-marsh
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Some details in a bunch of places, but some of them are for me to check.
qstack/spahm/compute_spahm.py
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| - e (numpy ndarray): 1D array (nao,) of orbital eigenvalues. | ||
| - v (numpy ndarray): 2D array (nao, nao) of MO coefficients. |
qstack/spahm/rho/dmb_rep_atom.py
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| - symmetrization_function (callable): Function for symmetrizing coefficients. | ||
| Args: | ||
| c (numpy ndarray): Density fitting coefficients (1D). | ||
| mol (pyscf Mole): Molecule object. |
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The inline Args and Returns should be indented further
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(also I now remember there's another function that returns a callable without documenting it somewhere, probably around the regression part's kernel utils)
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YAY-C
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Nov 17, 2025
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Update all the docstrings and refactor some old code