mindspore.ops.Dihedral14LJAtomEnergy¶
-
class
mindspore.ops.
Dihedral14LJAtomEnergy
(*args, **kwargs)[source]¶ Add the potenrial energy caused by Lennard-Jones energy correction for each necessary dihedral 1,4 terms to the total potential energy of each atom.
The calculation formula is the same as operator Dihedral14LJEnergy().
- Parameters
nb14_numbers (int32) – the number of necessary dihedral 1,4 terms M.
atom_numbers (int32) – the number of atoms N.
- Inputs:
uint_crd_f (Tensor, uint32) - [N, 3], the unsigned int coordinate value of each atom.
LJ_type (Tensor, int32) - [N,], the Lennard-Jones type of each atom.
charge (Tensor, float32) - [N,], the charge of each atom.
boxlength_f (Tensor, float32) - [3,], the length of molecular simulation box in 3 dimensions.
a_14 (Tensor, int32) - [M,], the first atom index of each dihedral 1,4 term.
b_14 (Tensor, int32) - [M,], the second atom index of each dihedral 1,4 term.
lj_scale_factor (Tensor, float32) - [M,], the scale factor for the Lennard-Jones part of force correction of each dihedral 1,4 term.
LJ_type_A (Tensor, float32) - [Q,], the A parameter in Lennard-Jones scheme of each atom pair type. Q is the number of atom pair.
LJ_type_B (Tensor, float32) - [Q,], the B parameter in Lennard-Jones shceme of each atom pair type. Q is the number of atom pair.
- Outputs:
ene (Tensor, float32) - [N,], the accumulated potential energy of each atom.
- Supported Platforms:
GPU