Open
Description
Currently, the basis must be populated when creating WavefunctionProperties, however the deeply nested data format can be hard to produce and also redundant when large numbers of calculations are run.
Is there a way to make this optional or would it be preferable to just store the returned matrices (core hamiltonian, occupation numbers, orbital energies, orbital coefficients and density matrix in extras instead)?
Metadata
Metadata
Assignees
Labels
No labels