Print XC energy density
Posted: Fri Aug 10, 2012 8:24 pm
Hi Developers,
I would like to modify the code just slightly to print out the XC energy density that can be analyzed by cut3d in a similar fashion to printing VHA or VXC. I think this should be an easy change for someone who knows the code well (not me - yet). I'm not quite sure where this would go. outscfcv.F90 prints VHA and VXC but drivexc.F90 actually computes exc.
Thanks for any help,
Marc Dvorak
I would like to modify the code just slightly to print out the XC energy density that can be analyzed by cut3d in a similar fashion to printing VHA or VXC. I think this should be an easy change for someone who knows the code well (not me - yet). I'm not quite sure where this would go. outscfcv.F90 prints VHA and VXC but drivexc.F90 actually computes exc.
Thanks for any help,
Marc Dvorak