mindspore.ops.LJForceWithPMEDirectForceUpdate

class mindspore.ops.LJForceWithPMEDirectForceUpdate(atom_numbers, cutoff, pme_beta, need_update=0)[source]

Calculate the Lennard-Jones force and PME direct force together for pressure.

The calculation formula of Lennard-Jones part is the same as operator LJForce(), and the PME direct part is within PME method.

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.

Warning

This is an experimental prototype that is subject to change and/or deletion.

Parameters

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

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

  • pme_beta (float32) – PME beta parameter, same as operator PMEReciprocalForce().

  • need_update (int32) – if need_update = 1, calculate the pressure, default 0.

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. The number of atom pair is q. 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. The number of atom pair is q. The data type is float32 and the shape is \((q,)\).

  • beta (Tensor) - PME beta parameter. The data type is float32 and the shape is \((1,)\).

Outputs:

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

Supported Platforms:

GPU