PROMETHEUS. A program system for investigation of anharmonic thermal vibrations in crystals

PROMETHEUS is a Fortran IV program system for investigation of anharmonic thermal vibrations in crystals, using elastic X-ray or neutron data. Three different anharmonic temperature-factor equations can be used, one of them up to sixth-order terms. The corresponding probability densities and mean effective atomic potentials can be calculated. Programs for correction of isotropic thermal diffuse scattering and of isotropic and anisotropic extinction are included. Fast averaging of symmetrically equivalent reflections combined with extended reflection statistics is possible. Calculations of Fourier syntheses and their errors and of Patterson functions can be carried out and the corresponding contour maps can be plotted.