| 8:34:14 AM PDT - Mon, Aug 27th 2012 |
|
Quote:Edoapra Aug 21st 3:30 pmThe line print 'intermediate XC matrix' is going to give you the full XC matrix (see example below). Unfortunately,
there is no way to print a specific matrix element at the moment.
dft
print 'intermediate XC matrix'
end
Hi again,
I tried print debug instead. It seems to work. I am confused though. I believe the Vxc matrix (projected out on the atomic orbitals, primitives) is the one labeled as
global array: Vxcs[1:5,1:5], handle: -989
However, at the end of the output file there is a list of global arrays as in which is also labeled
array 4 => double precision dft_bg:vxc(5,5), handle: -941
I do not think the array labeled with handle -941 is the one that corresponds to vxc as its diagonal structure and values seem to correspond to the orbital energies.
Could you clarify this for me?
Thanks in advance.
Roger
|