atomic orbitals

utils

Configuration

config.Config([layout, tensor_product, ...])

Global configuration for e3j.

config.config(**kwargs)

Singleton config class for e3j.

options.Layout

Memory layout for equivariant arrays.

options.MixingMode

Mixing mode for bilinear tensor products.

options.TensorProduct

Evaluation strategy for TensorProduct.

options.Convolution

Evaluation strategy for Convolution.

options.GraphOrdering

Edge ordering contract for the fused CUDA Convolution.

options.Aggregation

Aggregation method for the sparse reduction step.

options.TensorProductNormalization

Tensor product normalization options of Clebsch-Gordan coefficients.

options.LinearInitialization

Linear weight initialization options.

options.LinearIndexwiseInitialization

LinearIndexwise weight initialization options.

Utilities

sparse.SparseMixin()

Properties and methods depending on a coef attribute.

irreps.irrep_range(l_max[, pseudotensors])

Return direct sum of irreps with angular momentum l <= l_max.

factorials.fact(n)

Factorial n!

factorials.bifact(n)

Bifactorial n!!