mindspore.ops.BondForce

class mindspore.ops.BondForce(*args, **kwargs)

Calculate the force exerted by the simple harmonic bond on the corresponding atoms. Assume the number of harmonic bonds is m and the number of atoms is n.

$$dr=(x_1-x_2,y_1-y_2,z_1-z_2)$$

$$F=(F_x,F_y,F_z)=2\ast k\ast (1-r_0/|dr|)\ast dr$$

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:

• frc_f (float32 Tensor) - [n, 3], the force felt by each atom.

Supported Platforms:

GPU