sponge.function.calc_vector

sponge.function.calc_vector(initial: Tensor, terminal: Tensor, pbc_box: Tensor = None)[source]

Compute vector from initial point to terminal point.

Parameters

initial (Tensor) – Tensor of shape \((..., D)\), where \(D\) is the spatial dimension of the simulation system (usually 3). Data type is float. Position coordinate of initial point
terminal (Tensor) – Tensor of shape \((..., D)\). Data type is float. Position coordinate of terminal point.
pbc_box (Tensor) – Tensor of shape \((D)\) or \((B, D)\), where \(B\) is the batchsize (i.e., number of walkers in simulation). Data type is float. Default: None

Returns

vector (Tensor, a tensor of shape (…, D)). Data type is float.