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FermiQC / Fermi.jl

Fermi quantum chemistry program
MIT License
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Reformulate `BasisSet` fields #104

Closed gustavojra closed 2 years ago

gustavojra commented 3 years ago

Currently, the basis field is a map from Atom to BasisFunction objects. Back working on it I found it a little cumbersome and possibly fragile. So I want to add a field Shells to an array of BasisFunctions (possible name shells) and remove the basis field.

gustavojra commented 2 years ago

Basis set stuff now lives in GaussianBasis,jl