Thermostat input documentation

Specify one of the supported thermostat methods. Defaults to NVE if none specified.

Used to initialize class qimpy.dft.geometry.thermostat.Thermostat.

YAML template:

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

nose-hoover:         # Nose-Hoover thermostat and/or barostat:
  chain-length-T: 3  # Nose-Hoover chain length for thermostat.
  chain-length-P: 3  # Nose-Hoover chain length for barostat.

berendsen:           # Berendsen velocity-rescaling thermostat and/or barostat:
  B0: 2.200 GPa      # Characteristic bulk modulus for Berendsen barostat.

langevin:            # Langevin stochastic thermostat and/or barostat:

Component classes:

• NVE
• NoseHoover
• Berendsen
• Langevin

Parameters:

nve

Type: NVE, Default: null

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

nose-hoover

Type: NoseHoover, Default: null

Nose-Hoover thermostat and/or barostat.

berendsen

Type: Berendsen, Default: null

Berendsen velocity-rescaling thermostat and/or barostat.

langevin

Type: Langevin, Default: null

Langevin stochastic thermostat and/or barostat.