mindspore.ops.Totalc6get

class mindspore.ops.Totalc6get(atom_numbers)[source]

Get the average dispersion constant of short range Lennard-Jones interaction, for the subsequent long range correction energy and virial. Assume system has m Lennard-Jones types of atoms.

Warning

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

Parameters

atom_numbers (int32) – the number of atoms n.

Inputs:

  • atom_lj_type (Tensor) - The Lennard-Jones type of each atom. The data type is float32 and the shape is \((n,)\).

  • lj_b (Tensor) - The attraction coefficient of each type. the number of pair atoms is m. The data type is float32 and the shape is \((m,)\).

Outputs:

  • factor (Tensor) - The average dispersion constant of Lennard-Jones interaction. The data type is float32 and the shape is \((1,)\).

Supported Platforms:

GPU