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_init	Initialize the NPT cell rescaling state.
npt_crescale_isotropic_step	Perform one NPT integration step with isotropic stochastic cell rescaling.
npt_crescale_triclinic_average_step	Perform one NPT integration step with cell rescaling barostat.
npt_crescale_triclinic_step	Perform one NPT integration step with anisotropic stochastic cell rescaling.
npt_langevin_anisotropic_init	Initialize NPT Langevin state with independent per-dimension cell lengths.
npt_langevin_anisotropic_step	Perform one NPT Langevin step with independent per-dimension cell lengths.
npt_langevin_isotropic_init	Initialize an NPT Langevin state using logarithmic strain coordinate.
npt_langevin_isotropic_step	Perform one NPT Langevin step using logarithmic strain coordinate.
npt_nose_hoover_isotropic_init	Initialize the NPT Nose-Hoover state.
npt_nose_hoover_isotropic_invariant	Computes the conserved quantity for NPT ensemble with Nose-Hoover thermostat.
npt_nose_hoover_isotropic_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.
NPTLangevinAnisotropicState	State for NPT Langevin dynamics with independent per-dimension cell lengths.
NPTLangevinIsotropicState	State for NPT Langevin dynamics using logarithmic strain coordinate.
NPTNoseHooverIsotropicState	State information for an NPT system with Nose-Hoover chain thermostats.
NPTState	State information for an NPT system.