[QE-users] Running sub-routine v_of_rho

[Paolo Giannozzi]

On Tue, Jan 19, 2021 at 10:15 AM Shivesh Sivakumar <
shiveshsivakumar at gmail.com> wrote:

>
> I tried something like 'gfortran v_of_rho.f90 <input> > <out>' but it
> didn't work out
>

it's not that simple: that subroutine requires a bunch of stuff to be
initialized and must be called with the needed input and output variables.
You may have better luck by modifying one of the many post processing codes
in PP/src that read final SCF data: they call 'read_file_new' that calls
'v_of_rho' to rebuild the potential from the charge. IIRC one of those
codes (ppacf.f90) actually performs some splitting of exchange and
correlation terms, in addition to many other operations.

Paolo

-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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