mindspore.ops.LJForceWithPMEDirectForce¶
-
class
mindspore.ops.
LJForceWithPMEDirectForce
(*args, **kwargs)[source]¶ Calculate the Lennard-Jones force and PME direct force together.
The calculation formula of Lennard-Jones part is the same as operator LJForce(), and the PME direct part is within PME method.
- Agrs:
atom_numbers(int32): the number of atoms, N. cutoff_square(float32): the square value of cutoff. pme_beta(float32): PME beta parameter, same as operator PMEReciprocalForce().
- 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