mindspore.ops.Dihedral14LJCFForceWithAtomEnergy

class mindspore.ops.Dihedral14LJCFForceWithAtomEnergy(*args, **kwargs)[source]

Calculate the Lennard-Jones and Coulumb energy correction and force correction for each necessary dihedral 1,4 terms together and add them to the total force and potential energy for each atom.

The calculation formula of force correction is the same as operator Dihedral14LJForceWithDirectCF, and the energy correction part is the same as operator Dihedral14LJEnergy and 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.

  • lj_scale_factor (Tensor, float32) - [m,], the scale factor for the Lennard-Jones part of force correction 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.

  • 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:

  • frc_f (Tensor, float32) - [n, 3], the force felt by each atom.

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

Supported Platforms:

GPU