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Restructure code to expect multipole moment integrals in the last dimension #312

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eljost opened this issue Sep 5, 2024 · 0 comments
Open

Restructure code to expect multipole moment integrals in the last dimension #312

eljost opened this issue Sep 5, 2024 · 0 comments
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@eljost
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eljost commented Sep 5, 2024

The "legacy" code used/uses the shape (multipole moments, shellsa, shellsb) for the multipole integrals. This should be changed to (shellsa, shellsb, multipole moments). Right now backend_numba_multipoles.py already supports that, but for compatibility reasons the integrals are resorted into (multipole moments, shellsa, shellsb).
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