Status of Feff6 Development
29-Mar-2008
Feff6X now part of ifeffit devel, and in svn
subroutine ReadFeffInp implemented, reads new shorter Feff.inp file. Needs more error checking, testing.
subroutine ReadXYZ implemented, reads XYZ geometry file with optional IPOTs, and does IPOT assignment and some sanity-checking for IPOTs. Some testing done, more needed. Also: need to include (and auto-generate as needed) potentials labels.
subroutine Potentials ( will replace much of potph) may be working: calls ReadXYZ, does not neeed potph.dat. OK, does free atom, overlapping, and phaase calc. Removed use of fixvar and simplified some of the calls (no XANES calc, for example). Needs Testing v. un-altered feff6. Other ideas (untested) are to explore tabularizing the Free Atom results of Desclaux's atom code, and some more code clean up.
We may need to explicitly swig-wrap subroutine ReadXYZ so that the automatic assignment of IPOTs can be guaranteed to be exactly the same for all users.