pytc.ansatz.det.compute_new_row

pytc.ansatz.det.compute_new_row(det, ao_val, ao_grad, ao_lap, is_alpha)

Compute new Slater row, gradient row, and Laplacian row for one electron.

Parameters:

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

• ao_val – (nao,)

• ao_grad – (nao, 3)

• ao_lap – (nao,)

• is_alpha – bool

Returns:

(n_occ,), new_grad_row: (n_occ, 3), new_lap_row: (n_occ,)

Return type:

new_row