Vxc expectation value for each orbital
Clicked A Few Times
12:54:35 PM PDT - Tue, Aug 21st 2012
Hi there,

I am doing a DFT calculation and I would like to get the value of <Phi|Vxc|Phi> (Vxc the corresponding exchange-correlation potential) for all the orbitals Phi, particularly HOMO and LUMO.

Thanks

Forum Vet
3:30:22 PM PDT - Tue, Aug 21st 2012
print 'intermediate XC matrix'
The 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

Clicked A Few Times
8:34:14 AM PDT - Mon, Aug 27th 2012
Quote:Edoapra Aug 21st 3:30 pm
The 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

Forum Vet
9:24:53 AM PDT - Mon, Aug 27th 2012
Quote:Roycuevas Aug 27th 7:34 am


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


Roger,
Unfortunately I cannot find any entry labeled as dft_bg:vxc in the released source of NWChem. It is most likely coming out from a local modification at your site.

Edo


Forum >> NWChem's corner >> General Topics