mindspore.ops.BondEnergy¶
-
class
mindspore.ops.
BondEnergy
(*args, **kwargs)[source]¶ Calculate the harmonic potential energy between each bonded atom pair. Assume our system has N atoms and M harmonic bonds.
\[dr = (x_1-x_2, y_1-y_2, z_1-z_2)\]\[E = k*(|dr| - r_0)^2\]- Parameters
atom_numbers (int32) – the number of atoms N.
bond_numbers (int32) – the number of harmonic bonds M.
- Inputs:
uint_crd_f (Tensor, uint32 ) - [N, 3], the unsigned int coordinate value of each atom.
scaler_f (Tensor, float32) - [3,], the 3-D scale factor (x, y, z), between the real space float coordinates and the unsigned int coordinates.
atom_a (Tensor, int32) - [M,], the first atom index of each bond.
atom_b (Tensor, int32) - [M,], the second atom index of each bond.
bond_k (Tensor, float32) - [M,], the force constant of each bond.
bond_r0 (Tensor, float32) - [M,], the equlibrium length of each bond.
- Outputs:
bond_ene (Tensor, float32) - [M,], the harmonic potential energy for each bond.
- Supported Platforms:
GPU