mindspore.ops.Dihedral14CFEnergy

class mindspore.ops.Dihedral14CFEnergy(*args, **kwargs)[source]

Calculate the Coulumb part of 1,4 dihedral energy correction for each necessary dihedral terms on the corresponding atoms.

\[dr = (x_a-x_b, y_a-y_b, z_a-z_b)\]
\[E = k*q_a*q_b/|dr|\]
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) - [m,], the accumulated potential energy of each atom.

Supported Platforms:

GPU