mindspore.ops.MDIterationLeapFrogWithMaxVel

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

Leap frog algorithm to solve the Hamiltonian equations of motion with a maximum velocity limit.

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.

  • max_velocity (float32) – the maximum velocity limit.

Inputs:

  • 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