mindspore.ops.BondAtomEnergy

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

Add the potential energy caused by simple harmonic bonds to the total potential energy of each atom.

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

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

  • 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:

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

Supported Platforms:

GPU