[QE-users] Running sub-routine v_of_rho

[Shivesh Sivakumar]

Dear Paolo,

Thank you very much for your inputs. Before I try some modifications with
the code, I wanted to ask:Does pp.x even print out the numerical
contributions to the total energy? Whenever I have used it, I've only
generated potentials in the form of FFT grids. This could tell me the
variation of potential along different surfaces but this is not exactly
what I am aiming for. I am looking to deconstruct the total energy from my
DFT calculation into its different components, including exchange and
correlation.

Thanks again for your help.

Sincerely,
Shivesh Sivakumar
University of Washington-Seattle
WA-98105

On Tue, Jan 19, 2021 at 1:52 AM Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> 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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