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mindspore.ops.LJEnergy

class mindspore.ops.LJEnergy(*args, **kwargs)

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.

$$dr=(x_a-x_b,y_a-y_b,z_a-z_b)$$

$$E=A/|dr{|}^{12}-B/|dr{|}^6$$

Parameters

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

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

Inputs:

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

• LJtype (Tensor, int32) - [n,], the Lennard-Jones type of each atom.

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

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

• nl_numbers - (Tensor, int32) - [n,], the each atom.

• nl_serial - (Tensor, int32) - [n, 800], the neighbor list of each atom, the max number is 800.

• d_LJ_A (Tensor, float32) - [q,], the Lennard-Jones A coefficient of each kind of atom pair. q is the number of atom pair.

• d_LJ_B (Tensor, float32) - [q,], the Lennard-Jones B coefficient of each kind of atom pair. q is the number of atom pair.

Outputs:

• d_LJ_energy_atom (Tensor, float32) - [n,], the Lennard-Jones potential energy of each atom.

• d_LJ_energy_sum (float32), the sum of Lennard-Jones potential energy of each atom.

Supported Platforms:

GPU