[gpaw-users] Map hamiltonian to lcao basis

[Georg Kastlunger]

Dear GPAW community,

I was wondering if there is an implicit method for transforming the 
hamiltonian calculated via finite difference mode into an 
(undiagonalized) lcao hamiltonian.

What I would like to achieve is performing some qualitative analysis on 
a hamiltonian, where the Kohn Sham states and density are calculated in 
fd mode.

If there is no implicit way to do so: Is there a method to retrieve the 
undiagonalized hamiltonian matrix in grid space?

Thank you in advance for your help.

Best wishes,
Georg