c.. dimensions for the program integer ua_ parameter ( nat_ = 4000, $ ua_ = 4000, $ neq_ = 48, $ thrs = -0.001d0 ) C C where : c c nat_ maximum number of atoms expected in any c molecule of interest (including an outer c sphere. an even number is suggested). 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 thrs threshold within which atoms with the same c atomic number are considered equivalent. c If negative, all atoms are considered prototypical. c c Warning: This version of msxas3.inc with program c phagen_scf_2.3_dp.f c c................................................................... c dimensioning cont and cont_sub source program c................................................................... c integer fl_, rdx_ c parameter ( rdx_ = 1600, $ lmax_ = 80, $ npss = lmax_ + 2, $ fl_ = 2*npss + 1, $ nef_ = 10, $ lexp_ = 10, $ nep_ = 500 ) c c where : c c rdx_ number of points of the linear-log mesh c c lmax_ the maximum l-value used on any sphere c (suggested value 5 or less if running valence dos section of c phagen, 60 when calculating atomic t_l) 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 (suggested value 12) 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...................................................................