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Local ISDF module (with k-sampling) for PBC mean-field calculation. #59

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Local ISDF module (with k-sampling) for PBC mean-field calculation. #59

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NingZhang1
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  1. Local Interpolative separable density fitting module for PBC mean-field calculation.
  2. Supporting robust fitting, k-point, MPI.
  3. L-ISDF supports ao2mo but ao2mo_7d has not been implemented yet.

@sunqm sunqm requested a review from fishjojo August 5, 2024 15:43
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fishjojo commented Aug 7, 2024

I think we can just keep the local version.

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sunqm commented Aug 7, 2024

Can scipy.linalg.cho_solve be used to replace these low-level Cholesky Lapack functions?

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Can scipy.linalg.cho_solve be used to replace these low-level Cholesky Lapack functions?

Of course, if needed.

@NingZhang1 NingZhang1 closed this Aug 13, 2024
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@NingZhang1 @fishjojo @sunqm