mindspore.ops.PMEExcludedForce

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

Calculate the excluded part of long-range Coulumb force using PME(Particle Meshed Ewald) method. Assume the number of atoms is n, and the length of excluded list is E.

Parameters

  • atom_numbers (int32) – the number of atoms, n.

  • excluded_numbers (int32) – the length of excluded list, E.

  • beta (float32) – the PME beta parameter, determined by the non-bond cutoff value and simulation precision tolerance.

Inputs:

  • uint_crd (Tensor, uint32) - [n, 3], the unsigned int coordinates value of each atom.

  • scaler (Tensor, float32) - [3,], the scale factor between real space coordinates and its unsigned int value.

  • charge (Tensor, float32) - [n,], the charge carried by each atom.

  • excluded_list_start (Tensor, int32) - [n,], the start excluded index in excluded list for each atom.

  • excluded_list (Tensor, int32) - [E,], the contiguous join of excluded list of each atom. E is the number of excluded atoms.

  • excluded_atom_numbers (Tensor, int32) - [n,], the number of atom excluded in excluded list for each atom.

Outputs:

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

Supported Platforms:

GPU