mindspore.ops.LJEnergy

class mindspore.ops.LJEnergy(atom_numbers, cutoff_square)[source]

Calculate the Van der Waals interaction energy described by Lennard-Jones potential for each atom. Assume the number of atoms is n, and the number of Lennard-Jones types for all atoms is P, which means there will be q = P*(P+1)/2 types of possible Lennard-Jones interactions for all kinds of atom pairs.

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.

\[dr = (x_a-x_b, y_a-y_b, z_a-z_b)\]
\[E = A/|dr|^{12} - B/|dr|^{6}\]
Parameters

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

  • cutoff_square (float32) – the square value of cutoff.

Inputs:
  • uint_crd (Tensor) - The unsigned int coordinate value of each atom.

    The data type is uint32 and the shape is \((n, 3)\)

  • LJtype (Tensor) - The Lennard-Jones type of each atom.

    The data type is int32 and the shape is \((n,)\)

  • charge (Tensor) - The charge carried by each atom.

    The data type is float32 and the shape is \((n,)\)

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

  • nl_numbers - (Tensor) - The each atom. The data type is int32 and the shape is \((n,)\)

  • nl_serial - (Tensor) - The neighbor list of each atom, the max number is 800. The data type is int32 and the shape is \((n, 800)\).

  • d_LJ_A (Tensor) - The Lennard-Jones A coefficient of each kind of atom pair. q is the number of atom pair. The data type is float32 and the shape is \((q,)\).

  • d_LJ_B (Tensor) - The Lennard-Jones B coefficient of each kind of atom pair. q is the number of atom pair. The data type is float32 and the shape is \((q,)\).

Outputs:
  • d_LJ_energy_atom (Tensor) - The Lennard-Jones potential energy of each atom.

    The data type is float32 and the shape is \((n,)\).

  • d_LJ_energy_sum (Scalar), the sum of Lennard-Jones potential energy of each atom. The data type is float32.

Supported Platforms:

GPU