mindspore.ops.RefreshUintCrd

class mindspore.ops.RefreshUintCrd(atom_numbers, half_exp_gamma_plus_half)[source]

Refresh the unsigned coordinate of each constrained atom in each constrain iteration.

Warning

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

Parameters

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

  • half_exp_gamma_plus_half (float32) – constant value (1.0 + exp(gamma * dt)) if Langvin-Liu thermostat is used, where gamma is friction coefficient and dt is the simulation time step, 1.0 otherwise.

Inputs:

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

  • quarter_cof (Tensor) - The 3-D scale factor. The data type is float32 and the shape is \((3,)\).

  • test_frc (Tensor) - The constraint force. 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:

  • uint_crd (Tensor) - The unsigned int coordinate value of each atom. The data type is uint32 and the shape is \((n, 3)\).

Supported Platforms:

GPU