70 lines
2.1 KiB
PHP
70 lines
2.1 KiB
PHP
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c.. dimensions for the program
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integer ua_
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parameter ( nat_ = 1550,
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$ ua_ = 1550,
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$ neq_ = 48 )
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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).
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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
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c
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c...................................................................
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c cont and cont_sub source program dimensioning
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c...................................................................
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c
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c
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integer f_, rdx_, nef_
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c
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parameter ( rdx_ = 1500,
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$ lmax_ = 60,
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$ npss = lmax_ + 2,
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$ f_ = 2*npss + 1,
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$ nef_ = 200,
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$ lexp_ = 10,
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$ nep_ = 1000 )
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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_ maximum l-value used on any atomic sphere.
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c sphere).
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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
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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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c
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c..........................................................................
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