mindspore.ops.LJForce¶
-
class
mindspore.ops.
LJForce
(*args, **kwargs)[source]¶ Calculate the Van der Waals interaction force described by Lennard-Jones potential energy for each atom.
\[dr = (x_a-x_b, y_a-y_b, z_a-z_b)\]\[F = (-12*A/|dr|^{14} + 6*B/|dr|^{8}) * dr\]- Agrs:
atom_numbers(int32): the number of atoms, N. cutoff_square(float32): the square value of cutoff.
- Inputs:
uint_crd (Tensor, uint32) - [N, 3], the unsigned int coordinate value of each atom.
LJtype (Tensor, int32) - [N,], the Lennard-Jones type of each atom.
charge (Tensor, float32) - [N,], the charge carried by each atom.
scaler (Tensor, float32) - [3,], the scale factor between real space coordinate and its unsigned int value.
nl_numbers - (Tensor, int32) - [N,], the each atom.
nl_serial - (Tensor, int32) - [N, 800], the neighbor list of each atom, the max number is 800.
d_LJ_A (Tensor, float32) - [Q,], the Lennard-Jones A coefficient of each kind of atom pair. Q is the number of atom pair.
d_LJ_B (Tensor, float32) - [Q,], the Lennard-Jones B coefficient of each kind of atom pair. Q is the number of atom pair.
- outputs:
frc (Tensor, float32) - [N, 3], the force felt by each atom.
- Supported Platforms:
GPU