pytc.ansatz.gto

Functions

_cartesian_gto	Evaluate Cartesian Gaussian-type orbitals (GTOs).
angular_momentum_xyz	Generate (lx, ly, lz) tuples for a given total angular momentum ell.
eval_ao	JAX-compatible eval_ao.
eval_gto	Evaluate basis functions at a single point.
eval_gto_all	Evaluate value, gradient, and laplacian in one folx forward pass.
eval_gto_grad	Evaluate gradients.
eval_gto_lap	Evaluate laplacian via folx forward-mode (no full Hessian).
eval_gto_value_and_grad	Evaluate value and gradient.