mindspore.ops.LJForce

class mindspore.ops.LJForce(atom_numbers, cutoff_square)[source]

Calculate the Van der Waals interaction force described by Lennard-Jones potential energy for each atom.

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.

d r = (x_{a} - x_{b}, y_{a} - y_{b}, z_{a} - z_{b})

F = (- 12 * A / | d r |^{14} + 6 * B / | d r |^{8}) * d r

Parameters

atom_numbers (int32) – the number of atoms, n.
cutoff_square (float32) – the square value of cutoff.

Inputs:

uint_crd (Tensor) - The unsigned int coordinates value of each atom. The data type is uint32 and the shape is $(n, 3)$
LJtype (Tensor) - The Lennard-Jones type of each atom.
The data type is int32 and the shape is $(n,)$
charge (Tensor) - The charge carried by each atom.
The data type is float32 and the shape is $(n,)$
scaler (Tensor) - The scale factor between real space coordinates and its unsigned int value. The data type is float32 and the shape is $(3,)$
nl_numbers - (Tensor) - The each atom. The data type is int32 and the shape is $(n,)$
nl_serial - (Tensor) - The neighbor list of each atom, the max number is 800. The data type is int32 and the shape is $(n, 800)$ .
d_LJ_A (Tensor) - The Lennard-Jones A coefficient of each kind of atom pair. q is the number of atom pair. The data type is float32 and the shape is $(q,)$ .
d_LJ_B (Tensor) - The Lennard-Jones B coefficient of each kind of atom pair. q is the number of atom pair. The data type is float32 and the shape is $(q,)$ .

outputs:

frc (Tensor) - The force felt by each atom. The data type is float32 and the shape is $(n, 3)$ .

Supported Platforms:

GPU