mindspore.ops.CalculateNowrapCrd

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

Calculate the inside-box periodic image 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 \((n, 3)\).

  • box (Tensor) - The 3-D size of system. 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:

  • nowrap_crd (Tensor) - The inside-box periodic image of each atom. The data type is float32 and the shape is \((n, 3)\).

Supported Platforms:

GPU