npt_nose_hoover_step¶

torch_sim.integrators.npt.npt_nose_hoover_step(state, model, *, dt, kT, external_pressure)[source]¶

Perform a complete NPT integration step with Nose-Hoover chain thermostats.

This function performs a full NPT integration step including: 1. Mass parameter updates for thermostats and cell 2. Thermostat chain updates (half step) 3. Inner NPT dynamics step 4. Energy updates for thermostats 5. Final thermostat chain updates (half step)

Parameters:

model (ModelInterface) – Model to compute forces and energies
state (NPTNoseHooverState) – Current system state
dt (torch.Tensor) – Integration timestep
kT (torch.Tensor) – Target temperature
external_pressure (torch.Tensor) – Target external pressure

Returns:

Updated state after complete integration step

Return type:

NPTNoseHooverState