graph2mat.bindings.e3nn.irreps_tools

Utility tools to deal with e3nn irreps.

These are basically tools to convert from/to irreps.

They are currently not being used anywhere in graph2mat.

Functions

get_atom_from_irreps(irreps[, orb_kwargs, ...])	Returns a sisl atom with the basis specified by irreps.
get_atom_irreps(atom)	For a given atom, returns the irreps representation of its basis.

graph2mat.bindings.e3nn.irreps_tools.get_atom_from_irreps(irreps: Irreps | str, orb_kwargs: Iterable[dict] | dict = {}, atom_args: Sequence = (), **kwargs)

Returns a sisl atom with the basis specified by irreps.

graph2mat.bindings.e3nn.irreps_tools.get_atom_irreps(atom: Atom)

For a given atom, returns the irreps representation of its basis.

Parameters:

atom (sisl.Atom) – The atom for which we want the irreps of its basis.

Returns:

the basis irreps.

Return type:

o3.Irreps