mindspore.ops.AngleAtomEnergy¶
-
class
mindspore.ops.
AngleAtomEnergy
(*args, **kwargs)[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().
- 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:
ene (Tensor, float32) - [N,], the accumulated potential energy for each atom.
- Supported Platforms:
GPU