CellBFGSState

class torch_sim.optimizers.cell_filters.CellBFGSState(positions, masses, cell, pbc, atomic_numbers, charge=None, spin=None, system_idx=None, _constraints=<factory>, *, forces, energy, stress, hessian, prev_forces, prev_positions, alpha, max_step, n_iter, atom_idx_in_system, max_atoms, reference_cell, cell_filter, cell_factor=<factory>, pressure=<factory>, hydrostatic_strain=False, constant_volume=False, cell_positions=<factory>, cell_forces=<factory>, cell_masses=<factory>, prev_cell_positions=<factory>, prev_cell_forces=<factory>)

Bases: CellOptimState, BFGSState

State class for BFGS optimization with cell optimization.

Combines BFGS position optimization with cell filter for simultaneous optimization of atomic positions and unit cell parameters using a unified extended coordinate space (positions + cell DOFs).

Parameters:

• positions (Tensor)

• masses (Tensor)

• cell (Tensor)

• pbc (Tensor | list[bool] | bool)

• atomic_numbers (Tensor)

• charge (Tensor | None)

• spin (Tensor | None)

• system_idx (Tensor | None)

• _constraints (list[Constraint])

• forces (Tensor)

• energy (Tensor)

• stress (Tensor)

• hessian (Tensor)

• prev_forces (Tensor)

• prev_positions (Tensor)

• alpha (Tensor)

• max_step (Tensor)

• n_iter (Tensor)

• atom_idx_in_system (Tensor)

• max_atoms (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)

• prev_cell_positions (Tensor)

• prev_cell_forces (Tensor)