qimpy.dft.geometry.thermostat

Geometry actions: relaxation and dynamics.

Classes

Thermostat

Select between possible geometry actions.

ThermostatMethod

Class requirements to use as a thermostat method.

NVE

No thermostat (or barostat), i.e. NVE ensemble.

NoseHoover

Nose-Hoover thermostat and/or barostat.

Berendsen

Berendsen velocity-rescaling thermostat and/or barostat.

Langevin

Langevin stochastic thermostat and/or barostat.