pwtools.mttk.particle_nhc_masses

pwtools.mttk.particle_nhc_masses(freq, temp, nf=None, nnos=4)[source]

Fictitious masses Q_p for the particle NHC to thermostat the atoms.

Abinit: qmass for ionmov 13.

Parameters:

  • freq (scalar) – Typical phonon frequency [Hz].

  • temp (scalar) – Temperature [K].

  • nf (scalar) – Number of degrees of freedom. Usually ndim*natoms for no constranis with ndim==3 (x,y,z).

  • nnos (scalar) – Length of the NH chain.

Returns:

  • [q1, qi …] (list of length nnos)

  • q1 (mass for the 1st thermostat in the chain)

  • qi (masses for the 2nd, 3rd, … thermostat)