mindspore.ops.PMEReciprocalForce

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

Calculate the reciprocal part of long-range Coulumb force using PME(Particle Meshed Ewald) method. Assume the number of atoms is n.

The detailed calculation formula of PME(Particle Meshed Ewald) method can be found in this paper: A Smooth Particle Mesh Ewald Method. DOI: 10.1063/1.470117.

Parameters

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

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

  • fftx (int32) – the number of points for Fourier transform in dimension X.

  • ffty (int32) – the number of points for Fourier transform in dimension Y.

  • fftz (int32) – the number of points for Fourier transform in dimension Z.

  • box_length_0 (float32) – the value of boxlength idx 0

  • box_length_1 (float32) – the value of boxlength idx 1

  • box_length_2 (float32) – the value of boxlength idx 2

Inputs:

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

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

Outputs:

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

Supported Platforms:

GPU