sponge.function.GetDistanceShift

class sponge.function.GetDistanceShift(bonds: Tensor, num_atoms: int, num_walkers: int = 1, use_pbc: bool = None)

Module for calculating B matrix whose dimensions are: C.

Parameters

• bonds (Tensor) – Tensor of shape (C, 2). Data type is int. Bonds need to be constraint.

• num_atoms (int) – Number of atoms in system.

• num_walkers (int) – Number of multiple walkers.

• use_pbc (bool) – Whether to use periodic boundary condition.