xnn.ffnn.models.reaxff.taper_down

xnn.ffnn.models.reaxff.taper_down(x, rmin, rmax)

Descending distance taper: 1 below rmin, 0 above rmax.

The cubic switching polynomial of the hydrogen-bond donor–acceptor distance window.

Parameters:

• x (Tensor) – Values to taper (distances).

• rmin (float) – Lower and upper edge of the switching window.

• rmax (float) – Lower and upper edge of the switching window.

Returns:

Taper values, elementwise in [0, 1].

Return type:

Tensor