pytc.ansatz.det.eval_single_electron_ao

pytc.ansatz.det.eval_single_electron_ao(det, pos_single)

Evaluate AOs (value, gradient, laplacian) for a single electron position.

Parameters:

• det (flax.struct.dataclass) – SlaterDet object

• pos_single – shape (3,)

Returns:

(nao,), ao_grad: (nao, 3), ao_lap: (nao,)

Return type:

ao_val