NPTCRescaleState

class torch_sim.integrators.npt.NPTCRescaleState(*, positions, masses, cell, pbc, atomic_numbers, system_idx=None, _constraints=<factory>, _system_extras=<factory>, _atom_extras=<factory>, _rng=None, momenta, energy, forces, stress, isothermal_compressibility, tau_p, initial_cell, initial_cell_inv, initial_volume)

Bases: NPTState

State for NPT ensemble with cell rescaling barostat.

This class extends the NPTState to include variables and properties specific to the NPT ensemble with a cell rescaling barostat.

Parameters:

• positions (Tensor)

• masses (Tensor)

• cell (Tensor)

• pbc (Tensor)

• atomic_numbers (Tensor)

• system_idx (Tensor)

• _constraints (list[Constraint])

• _system_extras (dict[str, Tensor])

• _atom_extras (dict[str, Tensor])

• _rng (int | Generator | None)

• momenta (Tensor)

• energy (Tensor)

• forces (Tensor)

• stress (Tensor)

• isothermal_compressibility (Tensor)

• tau_p (Tensor)

• initial_cell (Tensor)

• initial_cell_inv (Tensor)

• initial_volume (Tensor)

get_number_of_degrees_of_freedom()

Calculate degrees of freedom for each system in the batch.

Returns:

Degrees of freedom for each system, shape [n_systems]

Return type:

Tensor