c.. dimensions for the program integer ua_ parameter ( nat_ = 1550, $ ua_ = 1550, $ neq_ = 48 ) C C where : c c nat_ maximum number of atoms expected in any c molecule of interest (including an outer c sphere). c c ua_ maximum number of nda's (unique, or c symmetry-distinct atoms) expected in any c molecule (including an outer sphere). c c neq_ maximum number of atoms expected in c any symmetry-equivalent set (including c the nda of the set). c c c c................................................................... c cont and cont_sub source program dimensioning c................................................................... c c integer f_, rdx_, nef_ c parameter ( rdx_ = 1500, $ lmax_ = 60, $ npss = lmax_ + 2, $ f_ = 2*npss + 1, $ nef_ = 200, $ lexp_ = 10, $ nep_ = 1000 ) c c where : c c rdx_ number of points of the linear-log mesh c c lmax_ maximum l-value used on any atomic sphere. c sphere). c c nef_ effective number of atoms used in the transition c matrix elements of eels. Put = 1 if not doing a eels c calculation c c lexp_ lmax in the expansion of coulomb interaction plus one! temporary c c nep_ the maximum number of energy points for which phase c shifts will be computed. c c....................................................................... c multiple scattering paths, xn programs dimensioning c....................................................................... c c parameter (natoms=nat_) c c c where: c c natoms = number of centers in the system c c c......................................................................... c c..........................................................................