mindspore.ops.MDIterationLeapFrog

class mindspore.ops.MDIterationLeapFrog(atom_numbers, dt)[source]

One step of classical leap frog algorithm to solve the finite difference Hamiltonian equations of motion for certain system.

Warning

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

Parameters

  • atom_numbers (int32) – the number of atoms n.

  • dt (float32) – the simulation time step.

Inputs:

  • sqrt_mass_inverse (Tensor) - The square root of the inverse value of the mass of each atom. The data type is float32 and the shape is \((n,)\).

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

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

  • frc (Tensor) - The force felt by each atom. The data type is float32 and the shape is \((n, 3)\).

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

  • inverse_mass (Tensor) - The inverse value of mass of each atom. The data type is float32 and the shape is \((n,)\).

Outputs:

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

Supported Platforms:

GPU