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Refactor: new class "RadialSet" and "AtomicRadials" for module_nao #2585

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merged 13 commits into from
Jun 4, 2023

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@jinzx10 jinzx10 commented Jun 1, 2023

The new class "RadialSet" is supposed to be an abstract class to hold a set of radial functions that belong to a single element (like the numerical atomic orbitals, descriptors or beta projectors) from a single file
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The new class "AtomicRadials" is a concrete class derived from RadialSet, which is the counterpart of "Numerical_Orbital" in module_ao.

@jinzx10 jinzx10 requested a review from dyzheng June 1, 2023 19:03
@jinzx10 jinzx10 requested a review from mohanchen June 2, 2023 15:08
@mohanchen mohanchen merged commit bb4dae5 into deepmodeling:develop Jun 4, 2023
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