pwtools.mttk.barostat_mass_w

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

Fictitious mass W for the barostat itself for isotropic cell fluctuations.

Abinit: bmass for ionmov 13 + optcell 1.

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

Return type:

barostat mass