mindspore.ops.BondForceWithAtomEnergyAndVirial

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

Calculate bond force, harmonic potential energy and atom virial together.

The calculation formula is the same as operator BondForce() and 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.

Warning

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

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), 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:

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

  • atom_e (Tensor) - The energy of each atom. The data type is float32 and the shape is \((n,)\).

  • atom_virial (Tensor) - The virial of each atom. The data type is float32 and the shape is \((n,)\).

Supported Platforms:

GPU