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Implement Davidson rotations and P-orthogonalization #198

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susilehtola opened this issue Feb 26, 2021 · 0 comments · May be fixed by #205
Open

Implement Davidson rotations and P-orthogonalization #198

susilehtola opened this issue Feb 26, 2021 · 0 comments · May be fixed by #205

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@susilehtola
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Currently the BSE implements the Hashimoto et al method of dropping free primitives from contracted functions. However, one can go even further. Davidson's method / P-orthogonalization by Frank Jensen can be used to transform a generally contracted set into segmented contractions, which might be useful to have in the BSE.

However, these methods require floating point operations, so the resulting sets will not look the same as the original ones.

@susilehtola susilehtola linked a pull request Mar 4, 2021 that will close this issue
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