mindspore.ops.Dihedral14CFAtomEnergy

class mindspore.ops.Dihedral14CFAtomEnergy(*args, **kwargs)[source]

Add the potential energy caused by Coulumb 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 Dihedral14CFEnergy.

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.

  • cf_scale_factor (Tensor, float) - [m,], the scale factor for the Coulomb part of force correction for each dihedral 1,4 terms.

Outputs:

  • ene (Tensor, float32) - [n,], the accumulated potential energy of each atom.

Supported Platforms:

GPU