def __init__(
self,
n_in=128,
aggregation_mode="sum",
n_layers=2,
n_neurons=None,
activation=L.shifted_softplus,
property="y",
isotropic=None,
create_graph=False,
outnet=None,
cutoff_network=None,
):
super(Polarizability, self).__init__(
n_in=n_in,
n_layers=n_layers,
aggregation_mode=aggregation_mode,
n_neurons=n_neurons,
activation=activation,
property=property,
derivative=None,
create_graph=create_graph,
outnet=outnet,
)
self.isotropic = isotropic
self.nbh_agg = L.Aggregate(2)
self.atom_agg = L.Aggregate(1)
self.cutoff_network = cutoff_network
def __init__(
self,
n_in,
pool_mode="sum",
n_layers=2,
n_neurons=None,
activation=L.shifted_softplus,
return_isotropic=False,
return_contributions=False,
create_graph=False,
outnet=None,
cutoff_network=None,
):
super(Polarizability, self).__init__(
n_in,
2,
pool_mode,
n_layers,
n_neurons,
activation,
return_contributions,
True,
create_graph,
None,
None,
None,
100,
outnet,
)
self.return_isotropic = return_isotropic
self.nbh_agg = L.Aggregate(2)
self.atom_agg = L.Aggregate(1)
self.cutoff_network = cutoff_network