nvt_nose_hoover_step

torch_sim.integrators.nvt.nvt_nose_hoover_step(model, state, *, dt, kT)[source]

Perform one complete Nose-Hoover chain integration step.

This function performs one integration step for an NVT system using a Nose-Hoover chain thermostat. The integration scheme is time-reversible and conserves an extended energy quantity.

Parameters:

  • model (ModelInterface) – Neural network model that computes energies and forces

  • state (NVTNoseHooverState) – Current system state containing positions, momenta, forces, and chain

  • dt (Tensor) – Integration timestep

  • kT (Tensor) – Target temperature in energy units

Returns:

Updated state after one complete Nose-Hoover step

Return type:

NVTNoseHooverState

Notes

Integration sequence: 1. Update chain masses based on target temperature 2. First half-step of chain evolution 3. Full velocity Verlet step 4. Update chain kinetic energy 5. Second half-step of chain evolution