75 lines
2.5 KiB
PHP
75 lines
2.5 KiB
PHP
c.. dimensions for the program
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integer ua_
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parameter ( nat_ = 4000,
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$ ua_ = 4000,
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$ neq_ = 48,
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$ thrs = -0.001d0 )
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C
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C where :
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c
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c nat_ maximum number of atoms expected in any
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c molecule of interest (including an outer
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c sphere. an even number is suggested).
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c
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c ua_ maximum number of nda's (unique, or
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c symmetry-distinct atoms) expected in any
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c molecule (including an outer sphere).
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c
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c neq_ maximum number of atoms expected in
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c any symmetry-equivalent set (including
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c the nda of the set)
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c
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c thrs threshold within which atoms with the same
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c atomic number are considered equivalent.
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c If negative, all atoms are considered prototypical.
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c
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c Warning: This version of msxas3.inc with program
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c phagen_scf_2.3_dp.f
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c
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c...................................................................
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c dimensioning cont and cont_sub source program
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c...................................................................
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c
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integer fl_, rdx_
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c
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parameter ( rdx_ = 1600,
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$ lmax_ = 80,
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$ npss = lmax_ + 2,
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$ fl_ = 2*npss + 1,
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$ nef_ = 10,
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$ lexp_ = 10,
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$ nep_ = 500 )
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c
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c where :
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c
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c rdx_ number of points of the linear-log mesh
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c
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c lmax_ the maximum l-value used on any sphere
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c (suggested value 5 or less if running valence dos section of
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c phagen, 60 when calculating atomic t_l)
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c
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c nef_ effective number of atoms used in the transition
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c matrix elements of eels. Put = 1 if not doing a eels
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c calculation (suggested value 12)
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c
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c lexp_ lmax in the expansion of coulomb interaction plus one! temporary
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c
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c nep_ the maximum number of energy points for which phase
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c shifts will be computed.
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c
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c.......................................................................
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c multiple scattering paths, xn programs dimensioning
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c.......................................................................
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c
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c
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parameter (natoms=nat_)
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c
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c
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c where:
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c
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c natoms = number of centers in the system
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c
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c
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c...................................................................
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