mindspore.ops.AngleAtomEnergy

class mindspore.ops.AngleAtomEnergy(angle_numbers)[source]

Add the potential energy caused by angle terms to the total potential energy of each atom. Assume the number of angles is m and the number of atoms is n.

The calculation formula is the same as operator AngleEnergy().

Because there is a large amount of inputs and each of them are related, there is no way to construct Examples using random methods. For details, refer the webpage SPONGE in MindSpore.

Parameters

angle_numbers (int32) – the number of angles m.

Inputs:

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

  • scaler_f (Tensor) - The 3-D scale factor between the real space float coordinates and the unsigned int coordinates. The data type is float32 and the shape is \((3,)\).

  • atom_a (Tensor) - The 1st atom index of each angle. The data type is int32 and the shape is \((m,)\).

  • atom_b (Tensor) - The 2nd and the central atom index of each angle. The data type is int32 and the shape is \((m,)\).

  • atom_c (Tensor) - The 3rd atom index of each angle. The data type is int32 and the shape is \((m,)\).

  • angle_k (Tensor) - The force constant for each angle. The data type is float32 and the shape is \((m,)\).

  • angle_theta0 (Tensor) - The equilibrium position value for each angle. The data type is float32 and the shape is \((m,)\).

Outputs:

  • ene (Tensor) - The accumulated potential energy for each atom. The data type is float32 and the shape is \((n,)\).

Supported Platforms:

GPU