pwtools.mttk.barostat_nhc_masses¶

pwtools.mttk.barostat_nhc_masses(freq, temp, ndim=3, nnos=4)[source]¶

Fictitious masses Q_b for the barostat NHC to thermostat the barostat.

There is NO equivalent in Abinit. I think they use the particle NHC also for the barostat.

Parameters:

freq (scalar) – Typical phonon frequency [Hz].
temp (scalar) – Temperature [K].
ndim (scalar) – Number of dimensions. Usually ndim==3 (x,y,z).
nnos (scalar) – Length of the NH chain.

Returns:

[qb1, qbi …] (list of length nnos)
qb1 (mass for the 1st thermostat in the chain)
qbi (masses for the 2nd, 3rd, … thermostat)