rascaline
rascaline copied to clipboard
Implementation of `EquivariantPowerSpectrum` and `EquivariantPowerSpectrumByPair` convenience calculators
Implements:
- a lambda-SOAP (i.e.
EquivariantPowerSpectrum
) calculator that wrapsDensityCorrelations
- a
CorrelateTensorWithDensity
calculator that performs a single CG tensor product between a tensor of arbitrary body order and a density (body-order 2) tensor, where the samples between the tensor and density are different. - a
EquivariantPowerSpectrumByPair
calculator, which generates aSphericalExpansion
andSphericalExpansionByPair
, manipulates the metadata appropriately, then usesCorrelateTensorWithDensity
calculator to performrho_i x g_ij
to generate an Equivariant power spectrum by pair
📚 Documentation preview 📚: https://rascaline--317.org.readthedocs.build/en/317/