Extending support for larger atomic numbers #5821
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ddhawan11
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Jun 17, 2024
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Thanks @obliviateandsurrender, I only have a couple of non-blocking comments.
ddhawan11
approved these changes
Jun 17, 2024
…AI/pennylane into atomic-numbers-upgrade
…o atomic-numbers-upgrade
soranjh
reviewed
Jul 17, 2024
…o atomic-numbers-upgrade
soranjh
approved these changes
Jul 17, 2024
soranjh
reviewed
Jul 17, 2024
…AI/pennylane into atomic-numbers-upgrade
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Context: Currently, we support only first- or second-row elements of the periodic table for molecule and Hamiltonian constructions. This PR aims to push this limit to all the elements.
Description of the Change: Updates the
atomic_numbersdictionary in theqchem/basis_data.pyand adapts the qchem functionality with this update.Benefits: We can support more elements by letting users use
load_data=Truekeyword argument.Possible Drawbacks: None
Related GitHub Issues: