mindspore.ops.Dihedral14CFAtomEnergy

class mindspore.ops.Dihedral14CFAtomEnergy(nb14_numbers, atom_numbers)[source]

Add the potential energy caused by Coulumb energy correction for each necessary dihedral 1,4 terms to the total potential energy of each atom.

The calculation formula is the same as operator Dihedral14CFEnergy.

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

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

  • LJ_type (Tensor) - The Lennard-Jones type of each atom. The data type is int32 and the shape is \((n,)\).

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

  • boxlength_f (Tensor) - The length of molecular simulation box in 3 dimensions. The data type is float32 and the shape is \((3,)\).

  • a_14 (Tensor) - The first atom index of each dihedral 1,4 term. The data type is int32 and the shape is \((m,)\).

  • b_14 (Tensor) - The second atom index of each dihedral 1,4 term. The data type is int32 and the shape is \((m,)\).

  • cf_scale_factor (Tensor) - The scale factor for the Coulomb part of force correction for each dihedral 1,4 terms. The data type is float32 and the shape is \((m,)\).

Outputs:

  • ene (Tensor) - The accumulated potential energy of each atom. The data type is float32 and the shape is \((n,)\)

Supported Platforms:

GPU