mindspore.ops.RefreshBoxmapTimes

class mindspore.ops.RefreshBoxmapTimes(atom_numbers)[source]

Refresh the box-crossing times of each atom.

Warning

This is an experimental prototype that is subject to change and/or deletion.

Parameters

atom_numbers (int32) – the number of atoms n.

Inputs:

  • crd (Tensor) - The coordinate of each atom. The data type is float32 and the shape is \((n, 3)\).

  • old_crd (Tensor) - The coordinate of each atom at last update. The data type is float32 and the shape is \((n, 3)\).

  • box_length_inverse (Tensor) - The inverse value of box length in 3 dimensions. The data type is float32 and the shape is \((3,)\).

  • box_map_times (Tensor) - The number of times each atom has crossed the box. The data type is int32 and the shape is \((n, 3)\).

Outputs:

  • res (Tensor) - The return value after updating successfully. The data type is float32 and the shape is \((1,)\).

Supported Platforms:

GPU