How to normalize charge density calculated from HOMO-LUMO|
- Date: 2019/01/23 00:34
- Name: Eike F. Schwier
- Hello everybody,
I recently calculated a set of HOMO-LUMO cube's at different k-points. Using rho = sort(r^2 + i^2) I calculated the charge density associated with each HOMO-LUMO, I was now trying to compare the real space evolution of the charge density following a high symmetry direction in k-space.
In order to compare the charge density quantitatively I wanted to ask if anybody could point me to a way of normalization of the cube files. The amount of points in the cube depends on the cutoff energy so that is easy to normalize, but when I look at the source code I cannot understand how the C matrix used to output the HOMO-LUMO relates to the LCAOs in the given band. Anybody could give me a hint/explanation?