[Pw_forum] how to obtain exchange energy and correlation energy separately?

Uri Argaman argamanu at post.bgu.ac.il
Tue Apr 12 14:54:51 CEST 2016


hello,
I wish to separate the "xc contribution" at the scf.out file into "exchange
contribution" and "correlation contribution".
What are you recommend?
1. to use the subroutine exxenergy2 from exx.f90 and substract the results
from the "xc contribution"?
2. to do something similar to what is written in v_of_rho.f90 for each of
the contributions?
3. maybe something smarter?

I found similar question in the forum from 2014 with the answer that I have
to modify the code.
thanks in advance,

Uri Argaman
Materials engineering department
Ben-Gurion university
Israel
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