Re: Double core-hole

["John J. Rehr" <jjr@leonardo.phys.washington.edu>]

Dear Maurizio,

 Your changes to getorb.f are consistent with my suggestions on how to treat
a double core hole (e.g., a multi-electron excitation).

 However, doing this for Li metal to get a 1s0 2s1 configuration
 is a worst case senario, since then you have two holes in the 1s orbital
and only a single electron in the valence band! Although the procedure I
described will usually work, I won't be surprised if FEFF complains, since
it will try to screen the two holes.  Please let us know how it works out.

  Sincerely,
  John Rehr

> I have a question concerning the simulation of the 1s double core-hole 
> in Li (for example). According to the last John Rehr's
> e-mail I tried to edit the subroutine getorb and change the following lines
> 
> data (iocc( 3,i),i=1,29) /2,1,0,0,0, 0,0,0,0,0, 0,0,0,0,0, <----- Li 1s2 2s1
> 1 0,0,0,0,0, 0,0,0,0,0, 0,0,0,0/
> data (ival( 3,i),i=1,29) /0,1,0,0,0, 0,0,0,0,0, 0,0,0,0,0,
> 1 0,0,0,0,0, 0,0,0,0,0, 0,0,0,0/
> data (ispn( 3,i),i=1,29) /0,1,0,0,0, 0,0,0,0,0, 0,0,0,0,0,
> 1 0,0,0,0,0, 0,0,0,0,0, 0,0,0,0/
> 
> into
> 
> data (iocc( 3,i),i=1,29) /1,1,0,0,0, 0,0,0,0,0, 0,0,0,0,0, <----- Li 1s1 2s1
> 1 0,0,0,0,0, 0,0,0,0,0, 0,0,0,0/
> data (ival( 3,i),i=1,29) /0,1,0,0,0, 0,0,0,0,0, 0,0,0,0,0,
> 1 0,0,0,0,0, 0,0,0,0,0, 0,0,0,0/
> data (ispn( 3,i),i=1,29) /0,1,0,0,0, 0,0,0,0,0, 0,0,0,0,0,
> 1 0,0,0,0,0, 0,0,0,0,0, 0,0,0,0/