enerzyme.models.layers.geometry.RangeSeparationLayer#

class enerzyme.models.layers.geometry.RangeSeparationLayer(cutoff_sr, cutoff_fn: Literal['polynomial', 'bump', 'smooth'] | None = None)[source]#

Bases: BaseFFLayer

__init__(cutoff_sr, cutoff_fn: Literal['polynomial', 'bump', 'smooth'] | None = None) → None[source]#

get_output(Dij_lr: Tensor, idx_i_lr: Tensor, idx_j_lr: Tensor, vij_lr: Tensor | None = None) → Dict[Literal['Dij_sr', 'idx_i_sr', 'idx_j_sr', 'vij_sr', 'cutoff_values_sr'], Tensor][source]#