[QE-developers] Commutator between r and nonlocal potential in compute_ppsi.f90

[Lun Yue]

Hi QE developers,

I have a question that I hope you have the time for.

The momentum matrix elements "write_p_avg.f90" includes the commutator 
[r, V_nonlocal], which is implemented in "compute_ppsi.f90".
In this module, the call to "zgemm" performs the sum between p*psi and 
the nonlocal part included in the array "ps2". I was wondering why only 
a single element of "ps2" is added, even though it is huge array 
calculated in the previous step (it is used in zgemm and deallocated 
right afterwards). Is this a bug, or am I missing something?

Also, is this part of the code well tested?


Best regards,

Lun Yue

Louisiana State University