sponge.optimizer.DynamicUpdater

class sponge.optimizer.DynamicUpdater(system: Molecule, integrator: Integrator, thermostat: Controller = None, barostat: Controller = None, constraint: Controller = None, controller: Controller = None, time_step: float = 0.001, velocity: Tensor = None, weight_decay: float = 0.0, loss_scale: float = 1.0)[source]

Updater for molecular dynamics (MD) simulation.

This updater will be removed a future release. Please use sponge.optimizer.UpdaterMD instead.

Parameters

system (sponge.system.Molecule) – Simulation system.
integrator (sponge.control.Integrator) – MD integrator.
thermostat (sponge.control.Controller, optional) – Thermostat for temperature coupling. Default: None.
barostat (sponge.control.Controller, optional) – Barostat for pressure coupling. Default: None.
constraint (sponge.control.Controller, optional) – Constraint for bond.
controller (sponge.control.Controller, optional) – Other controllers.
time_step (float, optional) – Time step. Default: 1e-3.
velocity (Tensor, optional) – Atomic velocity. The shape of tensor is $(B, A, D)$ . Here $B$ is the number of walkers in simulation, $A$ is the number of atoms, and $D$ is the spatial dimension of the simulation system, which is usually 3. Data type is float. Default: None.
weight_decay (float, optional) – An value for the weight decay. Default: 0.0.
loss_scale (float, optional) – A value for the loss scale. Default: 1.0.

Supported Platforms:: Ascend GPU