mindspore.ops.AngleForceWithAtomEnergy

class mindspore.ops.AngleForceWithAtomEnergy(*args, **kwargs)[source]

Calculate angle force and potential energy together. Assume the number of angles is m and the number of atoms is n.

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

Parameters

angle_numbers (int32) – the number of angles m.

Inputs:

  • uint_crd_f (Tensor, uint32) - [n, 3], the unsigned int coordinate value of each atom.

  • scaler_f (Tensor, float32) - [3,], the 3-D scale factor between the real space float coordinates and the unsigned int coordinates.

  • atom_a (Tensor, int32) - [m,], the 1st atom index of each angle.

  • atom_b (Tensor, int32) - [m,], the 2nd and the central atom index of each angle.

  • atom_c (Tensor, int32) - [m,], the 3rd atom index of each angle.

  • angle_k (Tensor, float32) - [m,], the force constant for each angle.

  • angle_theta0 (Tensor, float32) - [m,], the equilibrium position value for each angle.

Outputs:

  • frc_f (Tensor, float32) - [n, 3], same as operator AngleForce().

  • ene (Tensor, float) - [n,], same as operator AngleAtomEnergy().

Supported Platforms:

GPU