sponge.function.GetShiftGrad

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class sponge.function.GetShiftGrad(num_atoms: int, bonds: Tensor, num_walkers: int = 1, dimension: int = 3, use_pbc: bool = None)[source]

Module for calculating the differentiation of B matrix whose dimensions are: K*N*D.

Parameters

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

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

  • num_walkers (int) – Number of multiple walkers.

  • dimension (int) – Dimension.

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