mindspore.ops.RefreshCrdVel

class mindspore.ops.RefreshCrdVel(atom_numbers, dt_inverse, dt, exp_gamma, half_exp_gamma_plus_half)[source]

Refresh the coordinate and velocity of each constrained atom after all iterations have ended.

Warning

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

Parameters

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

  • dt_inverse (float32) – the inverse value of simulation time step.

  • dt (float32) – the simulation time step.

  • exp_gamma (float32) – constant value exp(gamma * dt).

  • half_exp_gamma_plus_half (float32) – constant value (1 + exp_gamma)/2.

Inputs:

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

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

  • test_frc (Tensor) - The constraint force calculated in the last iteration. The data type is float32 and the shape is \((n, 3)\).

  • mass_inverse (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