pwtools.mttk.barostat_mass_wg¶

pwtools.mttk.barostat_mass_wg(freq, temp, nf=None, ndim=3)[source]¶

Fictitious mass W_g for the barostat itself for full cell fluctuations.

Abinit: bmass for ionmov 13 + optcell 2.

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).
ndim (scalar) – Number of dimensions. Usually ndim==3 (x,y,z).

Returns:

W_g

Return type:

barostat mass