mindspore.ops.MDIterationGradientDescent

class mindspore.ops.MDIterationGradientDescent(atom_numbers, learning_rate)[source]

Update the coordinate of each atom in the direction of potential for energy minimization.

Warning

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

Parameters

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

  • learning_rate (float32) – the update step length.

Inputs:

  • 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 \((n, 3)\).

Output:

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

Supported Platforms:

GPU