mttk

Fictitious masses for Nose-Hoover thermostat chains (NHCs) and barostat from the MTTK paper [1].

Atomic units: All fictitious masses have dimension [mass * length**2] = [kg * m**2] and are converted to Hartree atomic units: mass[kg] / m0 (electron mass), length[m] / a0 (Bohr). We are not totally sure, but we belief that these are the units for qmass an bmass used in Abinit. As usual, this is not really documented anywhere, but we rely of the documentation for “noseinert” (ionmov 8), which states that “… the inertia factor WT of the Nose-Hoover thermostat (when ionmov=8), in atomic units of weight*length^2, that is (electron mass)*(Bohr)^2”.

[1]

Glenn J. Martyna and Mark E. Tuckerman and Douglas J. Tobias and Michael L. Klein, “Explicit reversible integrators for extended systems dynamics”, Mol. Phys. 87(5), pp. 1117, 1996

a0	Convert a string or number to a floating point number, if possible.
add_doc(func)
barostat_mass_w(freq, temp[, nf, ndim])	Fictitious mass W for the barostat itself for isotropic cell fluctuations.
barostat_mass_wg(freq, temp[, nf, ndim])	Fictitious mass W_g for the barostat itself for full cell fluctuations.
barostat_nhc_masses(freq, temp[, ndim, nnos])	Fictitious masses Q_b for the barostat NHC to thermostat the barostat.
kb	Convert a string or number to a floating point number, if possible.
m0	Convert a string or number to a floating point number, if possible.
particle_nhc_masses(freq, temp[, nf, nnos])	Fictitious masses Q_p for the particle NHC to thermostat the atoms.