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This pull request introduces 3 alerts when merging 5f0ee42 into b9b6857 - view on LGTM.com new alerts:
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| angular_momentum: int = Schema(..., description="Angular momentum for this singlepole.") | ||
| exponents: List[float] = Schema(..., description="Exponents for this singlepole.") | ||
| geometry: Array[float] = Schema(..., description="Location of the singlepoles.") | ||
| coefficients: List[List[float]] = Schema(..., description="Coefficients for each AM component. Psi4 AM ordering convention: https://github.com/evaleev/libint/blob/5458ab2fb2fd51dcd19f1e8122a451f2a0808074/doc/progman/progman.tex#L1006-L1008") |
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This is the CCA standard, we should probably avoid Psi4 in schema objects.
Is there such a thing as spherical vs cartesian multipoles?
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yeah, we'll fix that up. first memory was Rob notes but actually found at Libint notes.
Andy says most everyone works in Cartesians internally, though he has some spherical stuff. And everyone works in Cartesians externally (this case). Plus, easy to reverse on (at least here and in the Psi4 connection).
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| class Multipoles(ProtoModel): | ||
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| poles: List[Singlepole] = [] |
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The idea being here that we would have a point charge Singlepole that would contain a list of centers and then another dipole with another list of centers?
@andysim do you anticipate the centers to overlap between charges/dipoles/etc?
In general, what order of magnitude range do we expect in the number of these elements?
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Yes on your first question. Probably Multipoles gets the fancy __init__ that can broadcast exponents up to a fixed AM, etc.
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