mindspore.ops.BondEnergy

class mindspore.ops.BondEnergy(bond_numbers, atom_numbers)[source]

Calculate the harmonic potential energy between each bonded atom pair. Assume our system has n atoms and m harmonic bonds.

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.

\[dr = (x_1-x_2, y_1-y_2, z_1-z_2)\]
\[E = k*(|dr| - r_0)^2\]
Parameters

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

  • bond_numbers (int32) – the number of harmonic bonds 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 (x, y, z), 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 first atom index of each bond. The data type is int32 and the shape is \((m,)\).

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

  • bond_k (Tensor) - The force constant of each bond. The data type is float32 and the shape is \((m,)\).

  • bond_r0 (Tensor) - The equlibrium length of each bond. The data type is float32 and the shape is \((m,)\).

Outputs:

  • bond_ene (Tensor) - The harmonic potential energy for each bond. The data type is float32 and the shape is \((m,)\).

Supported Platforms:

GPU