sponge.function.calc_vector_pbc

sponge.function.calc_vector_pbc(initial: Tensor, terminal: Tensor, pbc_box: Tensor)[source]

Compute vector from initial point to terminal point at perodic bundary condition.

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. Size of PBC box.

Returns

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