• Gregor Michalicek's avatar
    Initial commit of xml input file generator. · 12c8019f
    Gregor Michalicek authored
    Besides the conventional input, the new inpgen now also generates an
    inp.xml file containing all required data to start a calculation. The
    commit also includes additional command line parameters for inpgen:
       "-explicit": This writes k-points, symmetry operations, and the Bravais
                    matrix explicitly into the inp.xml file.
       "-noXML":    This switches of the generation of the inp.xml file.
w_inpXML.f90 25.3 KB