Learnable models for electronic-structure quantities.
DensityCoefficientModel(
atomic_bases: Sequence[AtomicBasis],
*,
pauli: SpinlessPauli = None,
num_features: int = 32,
l_max: int | None = None,
num_layers: int = 3,
cutoff: float = 5.0,
num_radial: int = 8,
radial_basis: Literal["bessel", "gaussian"] = "bessel",
radial_hidden: int = 64,
avg_num_neighbors: float = 16.0,
)
Bases: Module
Density-coefficient model with encoder, backbone, and decoder.
FusedDensityCoefficientModel(
atomic_bases: Sequence[AtomicBasis],
*,
pauli: SpinlessPauli = None,
num_features: int = 32,
l_max: int | None = None,
num_layers: int = 3,
cutoff: float = 5.0,
num_radial: int = 8,
radial_basis: Literal["bessel", "gaussian"] = "bessel",
radial_hidden: int = 64,
avg_num_neighbors: float = 16.0,
)
Bases: Module
CUDA density model whose edge tensor products aggregate inside OEQ kernels.