pytc.jastrow.test.test_bha¶

Tests for analytical Boys-Handy implementation.

Classes

`TestBoysHandyAnalytical`
`TestBoysHandyAnalyticalMultiType`	Multi-atom-type equivalence and FD tests for BHA vs BH.
`TestBoysHandyAnalyticalMultiTypeLiH`	Second multi-type equivalence case (Li+H), distinct charge/mass ratio from the O+H case in TestBoysHandyAnalyticalMultiType.
`TestBoysHandyAnalyticalNearCoalescence`	Locks BH-vs-BHA agreement across the near-coalescence regime, in values, spatial derivatives, AND parameter gradients: both classes must share the same `epsilon` default, since `_safe_norm` floors the e-e distance at `sqrt(epsilon)` and any mismatch splits the two Laplacians near coalescence.
`TestBoysHandyAnalyticalPairGrid`	Tests for get_pair_grid_grad_lap (whole-electron-set contraction) against the Jastrow base class's default per-pair implementation it overrides -- called explicitly on the SAME BoysHandyAnalytical instance via `Jastrow.get_pair_grid_grad_lap(bha, ...)` (bypassing the override) so this is a genuine base-vs-override comparison, not two different objects.
`TestBoysHandyRoutingGuard`	BoysHandy.create() always returns generic BoysHandy -- no implicit substitution to BoysHandyAnalytical, regardless of atom-type count or ECP status.

Functions