CellFireState

class torch_sim.optimizers.cell_filters.CellFireState(positions, masses, cell, pbc, atomic_numbers, system_idx, *, forces, energy, stress, velocities, dt, alpha, n_pos, reference_cell, cell_filter, cell_factor=<factory>, pressure=<factory>, hydrostatic_strain=False, constant_volume=False, cell_positions=<factory>, cell_forces=<factory>, cell_masses=<factory>, cell_velocities=<factory>)

Bases: CellOptimState, FireState

State class for FIRE optimization with cell optimization.

Parameters:

• positions (Tensor)

• masses (Tensor)

• cell (Tensor)

• pbc (bool)

• atomic_numbers (Tensor)

• system_idx (Tensor)

• forces (Tensor)

• energy (Tensor)

• stress (Tensor)

• velocities (Tensor)

• dt (Tensor)

• alpha (Tensor)

• n_pos (Tensor)

• reference_cell (Tensor)

• cell_filter (tuple[Callable[[...], None], Callable[[...], None]])

• cell_factor (Tensor)

• pressure (Tensor)

• hydrostatic_strain (bool)

• constant_volume (bool)

• cell_positions (Tensor)

• cell_forces (Tensor)

• cell_masses (Tensor)

• cell_velocities (Tensor)