sqw_thermochemistry: compute thermodynamic quantities. compute thermodynamics quantities. When missing, the phonon (vibrational) density of states (vDOS) from e.g. the evaluation of the 4D sqw_phonons object. The input 4D model should be e.g. a 4D phonon one, with axes qh,qk,ql,energy in [rlu^3,meV]. The evaluation of the model should provide the density of states in model.UserData.DOS as an iData object. the function returns an array of iData objects: DOS [modes/energy unit/unit cell] DOS_partials DOS partials (one per mode) entropy S [eV/K/cell] internal_energy U [eV/cell] helmholtz_energy F [eV/cell] heat_capacity at constant volume Cv [eV/K/cell] input: s: a 4D sqw_phonons model [K,H,L,Energy] (iFunc) T: temperature range. When not given, T=1:500 [K] options: can be 'plot' to display the results. output: t: structure with [DOS, DOS_partials, S U F Cv ] fig: figure handle

- sqw_phonon_dos sqw_phonon_dos: compute the density of states (gDOS or vDOS)
- sqw_phonon_dos sqw_phonon_dos: compute the density of states (gDOS or vDOS)

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