mindspore.ops.PMEExcludedForce

class mindspore.ops.PMEExcludedForce(atom_numbers, excluded_numbers, beta)[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.

Because there is a large amount of inputs and each of them are related, there is no way to construct Examples using random methods. For details, refer the webpage SPONGE in MindSpore.

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) - The unsigned int coordinates value of each atom. The data type is uint32 and the shape is \((n, 3)\)

  • scaler (Tensor) - The scale factor between real space coordinates and its unsigned int value. The data type is float32 and the shape is \((3,)\)

  • charge (Tensor) - The charge carried by each atom. The data type is float32 and the shape is \((n,)\)

  • excluded_list_start (Tensor) - The start excluded index in excluded list for each atom. The data type is int32 and the shape is \((n,)\)

  • excluded_list (Tensor) - The contiguous join of excluded list of each atom. E is the number of excluded atoms. The data type is int32 and the shape is \((E,)\)

  • excluded_atom_numbers (Tensor) - The number of atom excluded in excluded list for each atom. The data type is int32 and the shape is \((n,)\)

Outputs:

  • force (Tensor) - The force felt by each atom. The data type is float32 and the shape is \((n, 3)\)

Supported Platforms:

GPU