[Wien] dipole transition matrix element

2011-05-09 Thread Peter Blaha
Hi, The latest WIEN2k includes in OPTIC an option for XMCD, i.e. it calculates the matrixelements between core and conduction states (fully relativistic). Without looking in the code, I'm pretty confident that you can even print the non-squared matrix elements (or you make a small modification

[Wien] dipole transition matrix element

2011-05-09 Thread Nikolay
Thank you, it seems that I found place to modify XSPEC code for this purpose. I let you know if it does not help. Best regards, Nikolay. Mon, 09 May 2011 09:19:16 +0200 ?? ?? Peter Blaha pblaha at theochem.tuwien.ac.at: Hi, The latest WIEN2k includes in OPTIC an option for XMCD, i.e.

[Wien] dipole transition matrix element

2011-05-06 Thread Nikolay
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

[Wien] dipole transition matrix element

2011-05-06 Thread Robert Laskowski
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

[Wien] dipole transition matrix element

2011-05-06 Thread Nikolay
Dear Robert, thanks a lot for the quick answer. I am interested in p cores. Is it standard version of the OPTIC program or your own modification? If so, sould you please provide it somehow? My e-mail address is smolentsev at mail.ru Best regards, Nikolay Fri, 6 May 2011 14:42:25 +0200 ?? ??

[Wien] dipole transition matrix element

2011-05-06 Thread Huolin Xin
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

[Wien] dipole transition matrix element

2011-05-06 Thread Kevin Jorissen
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