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feff6 should incorp F90 "derived types" (structures) #2

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newville opened this issue Aug 24, 2011 · 0 comments
Open

feff6 should incorp F90 "derived types" (structures) #2

newville opened this issue Aug 24, 2011 · 0 comments

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@newville
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F90's derived types (data structures) should be used to reduce the need for common blocks (especially those that span "modules") and to more readily convey complicated data:

  1. polarization data
  2. potentials info (ph(,,) + il0, etc)
  3. concept of Atom (iz, ipot, x, y, z, label)
  4. concept of Path (reff, rnorman, deg, array of Atoms, complex k, complex chi)
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