torch_sim.integrators.npt

Implementations of NPT integrators.

Functions

batch_matrix_vector	Perform batch matrix-vector multiplication.
compute_average_pressure_tensor	Compute forces on the cell for NPT dynamics.
npt_crescale_anisotropic_step	Perform one NPT integration step with cell rescaling barostat.
npt_crescale_average_anisotropic_step	Perform one NPT integration step with cell rescaling barostat.
npt_crescale_independent_lengths_step	Perform one NPT integration step with cell rescaling barostat.
npt_crescale_init	Initialize the NPT cell rescaling state.
npt_crescale_isotropic_step	Perform one NPT integration step with cell rescaling barostat.
npt_langevin_init	Initialize an NPT Langevin state from input data.
npt_langevin_step	Perform one complete NPT Langevin dynamics integration step.
npt_nose_hoover_init	Initialize the NPT Nose-Hoover state.
npt_nose_hoover_invariant	Computes the conserved quantity for NPT ensemble with Nose-Hoover thermostat.
npt_nose_hoover_step	Perform a complete NPT integration step with Nose-Hoover chain thermostats.
rotate_gram_schmidt	Convert a batch of 3x3 box matrices into lower-triangular form.

Classes

NPTCRescaleState	State for NPT ensemble with cell rescaling barostat.
NPTLangevinState	State information for an NPT system with Langevin dynamics.
NPTNoseHooverState	State information for an NPT system with Nose-Hoover chain thermostats.