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General utility for converting between two basis sets #260
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@Ali-Tehrani had a very elegant algorithm he found for doing this. His way should be as stable as this can be. So I'd defer this issue to him. The good news is that it should be possible in a very general way, with options for atom-blocking and renormalization easy possible embellishments. Ill-conditioning should be mainly (always?) associated with large basis sets (near-linear-dependence). In such cases, choosing a sensible (and clearly documented) resolution of the (near) ambiguity does not seem problematic to me. |
(This was originally mentioned in #146.)
In some cases, it is useful to transform arrays in IOData objects from one basis set to another. A preliminary implementation can be found in #175. A fully general implementation has a few weaknesses, which require some caution:
This issue depends on #238.
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