DFTensor for DCT #2250
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DFTensor for DCT #2250
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JonathonMisiewicz
added
dct
loriab
approved these changes
Jul 19, 2021
jturney
approved these changes
Aug 6, 2021
hokru
reviewed
Aug 12, 2021
hokru
approved these changes
Aug 12, 2021
|
I'd forget the formatting changes if I didn't do them now. Changes made. Will merge once tests re-pass. |
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Description
This PR introduces a new
DFTensorclass to DCT. This is a lightweight wrapper over Matrix which I use to get some extra dimension information, as well as to store the DF contraction functions which were previously cluttering DCT's wavefunction object. Accordingly, many objects which were previously aMatrixhave been specialized to aDFTensor. This also allows more careful input validation for the functions ofDFTensor, but my primary motivation is for code organization for the sake of a future PR.Although there's a large LoC change, most of this is just moving code around and the bare minimum changes needed to make the code compile. Reviewers, the thing to look at is the header files.
Also of note:
Matrix bQpqA_mo_;was never actually used and is thus removed. That should be decent memory savings.Do not merge until 1.5. It is far too late in the game for PRs of this scope.
Checklist
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