graph2mat.bindings.e3nn.modules.matrixblock

Classes

E3nnIrrepsMatrixBlock(i_basis, j_basis, ...)

Computes a matrix block by computing its irreps first.

class graph2mat.bindings.e3nn.modules.matrixblock.E3nnIrrepsMatrixBlock(i_basis: PointBasis, j_basis: PointBasis, symmetry: str, operation_cls: Type, symm_transpose: bool = False, preprocessor=None, irreps: Dict[str, Irreps] = {}, **operation_kwargs)[source]

Bases: TorchMatrixBlock

Computes a matrix block by computing its irreps first.

__init__(i_basis: PointBasis, j_basis: PointBasis, symmetry: str, operation_cls: Type, symm_transpose: bool = False, preprocessor=None, irreps: Dict[str, Irreps] = {}, **operation_kwargs)[source]: Initialize internal Module state, shared by both nn.Module and ScriptModule.

get_init_kwargs(irreps: Dict[str, Irreps], operation_cls) → dict[source]

get_summary()[source]

setup_reduced_tp(i_irreps: Irreps, j_irreps: Irreps, symmetry: str)[source]