mindspore.ops.ConstrainForceCycleWithVirial

class mindspore.ops.ConstrainForceCycleWithVirial(atom_numbers, constrain_pair_numbers)[source]

Calculate the constraint force and virial in each iteration.

Warning

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

Parameters

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

  • constrain_pair_numbers (int32) – the number of constrain pairs m.

Inputs:

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

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

  • pair_dr (Tensor) - The displacement vector of each constrained atom pair. The data type is float32 and the shape is \((m, 3)\).

  • atom_i_serials (Tensor) - The first atom index of each constrained atom pair. The data type is int32 and the shape is \((m,)\).

  • atom_j_serials (Tensor) - The second atom index of each constrained atom pair. The data type is int32 and the shape is \((m,)\).

  • constant_rs (Tensor) - The constrained distance of each constrained atom pair. The data type is float32 and the shape is \((m,)\).

  • constrain_ks (Tensor) - The coefficient of each constrained atom pair. The data type is float32 and the shape is \((m,)\).

Outputs:

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

  • atom_virial (Tensor) - The virial caused by constraint force of each atom. The data type is float32 and the shape is \((m,)\).

Supported Platforms:

GPU