pytc.ansatz.gto_spherical

JAX-compatible spherical GTO implementation.

This implements a pure JAX version of eval_ao for spherical basis sets, following the structure of PySCF’s internal implementation but optimized for JAX by grouping basis functions by angular momentum.

Functions

_eval_shell_group	Evaluate a group of shells with same angular momentum l.
eval_ao_spherical	JAX-compatible eval_ao for spherical basis sets.
eval_gto_spherical	Evaluate spherical GTOs at a single point.
real_spherical_harmonics_all	Compute all real spherical harmonics Y_lm(x,y,z) for a given l.