It would be very easy to modify XSPEC or TELNES to produce the quantity you want.
cheers, Kevin 2011/5/6 Huolin Xin <hx35 at cornell.edu>: > Hi Robert, > > I am interested in this code as well. > > On Fri, May 6, 2011 at 8:42 AM, Robert Laskowski > <rolask at theochem.tuwien.ac.at> wrote: >> >> Hi, >> I have a version of the optic program that can do this for s and p cores >> states. >> >> Robert >> >> >> >> On Friday 06 May 2011 14:27:31 Nikolay wrote: >> > Dear all, >> > I would like to calculate for simulation of RXES following matrix >> > element: >> > <i|d|f> >> > where i is a core state, d is a dipole operator and f is a final state. >> > As far as I understand, I can calculate only square of this matrix >> > element >> > >> > |<i|d|f>|^2 using TETRA and XPEC as >> > |<i|d|f>|^2 = DOS * M >> > >> > where DOS is dipole allowed density of states and M is a radial >> > transition >> > probability. Is there any way to extract unsquared matrix element from >> > Wien2k simulation? Best regards, >> > Nikolay Smolentsev >> > -- >> > Master student at >> > ID26, European Synchrotron Radiation Facility, Grenoble, France >> > Research Center for Nanoscale structure of Matter, Rostov-on-Don, Russia >> > >> > >> > >> > _______________________________________________ >> > Wien mailing list >> > Wien at zeus.theochem.tuwien.ac.at >> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> -- >> Dr Robert Laskowski >> Vienna University of Technology, Institute of Materials Chemistry, >> Getreidemarkt 9/165-TC, A-1060 Vienna, Austria >> tel. +43 1 58801 15675 ? ? ? ? ? ? ? Fax ?+43 1 58801 15698 >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > -- > Huolin Xin, PhD Candidate > Muller Group > Cornell University > http://xinhuolin.web.officelive.com/default.aspx > Tel: 607-339-7656 > Email: hx35 at cornell.edu > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > >