a lambda-SOAP (i.e. EquivariantPowerSpectrum) calculator that wraps DensityCorrelations
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 a SphericalExpansion and SphericalExpansionByPair, manipulates the metadata appropriately, then uses CorrelateTensorWithDensity calculator to perform rho_i x g_ij to generate an Equivariant power spectrum by pair
Here is a pre-built version of the code in this pull request: wheels.zip, you can install it locally by unzipping wheels.zip and using pip to install the file matching your system
Implements:
EquivariantPowerSpectrum
) calculator that wrapsDensityCorrelations
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.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/