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Add property access by index, not just by shell #34

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matt-chan opened this issue Nov 15, 2018 · 0 comments
Open

Add property access by index, not just by shell #34

matt-chan opened this issue Nov 15, 2018 · 0 comments
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@matt-chan
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Stijn has suggested we add access to properties of the basis functions (ie exponent, center, normalization, angular momentum(?), etc) by index. So for example, the properties of the [5,2] element of the overlap matrix. Right now, you can infer what they are if you know how the subshell, the basis ordering, and the attributes of GBasis are implemented. It's a lot of internal algorithmic knowledge that I also think we shouldn't be expecting casual users to know.

This should be implemented as python utils I think. It should be fairly easy to do as well, possibly a good intro project into GBasis.

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