mindspore.ops.Constrain

class mindspore.ops.Constrain(atom_numbers, constrain_pair_numbers, iteration_numbers, half_exp_gamma_plus_half, update_interval=10)[source]

Calculate the constraint force and virial depends on pressure calculation.

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.

  • iteration_numbers (int32) – the number of iteration numbers p.

  • half_exp_gamma_plus_half (float32) – half exp_gamma plus half q.

  • update_interval (int32) – the number of update interval, default 10.

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 \((3,)\).

  • mass_inverse (Tensor) - The inverse value of mass of each atom. The data type is float32 and the shape is \((n,)\).

  • 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 \((m,)\).

  • need_pressure (Tensor) - If need pressure, 1 else 0. The data type is int32 and the shape is \((1,)\) or \(()\).

Outputs:

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

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

  • virial (Tensor) - The constraint virial on each atom. The data type is float32 and the shape is \((m,)\).

Supported Platforms:

GPU