[Pw_forum] modified Hartree exchange potential

[Lorenzo Paulatto]

On Thu, July 5, 2007 14:17, Helen wrote:
> Hi,
> I want to modifiy the Hartree exchange potential to take into account a
> screened coulomb potential. Which files need to be altered? I noticed that
> a subroutine hartree(..) is called but couldn't find it.

it is v_h(..) in PW/v_of_rho.f90; remember that the potential you use in
the scf code must be consistent with the one you have used in the atomic
(ld1) code to generate the pseudopotential. The latter is computed in
atomic/hartree.f90


> Also I wanted to change the exchange functional for a new functional.
> I changed Modules/functionals.f90 to call a new functional, iexch=8,
>  and then added the new functional in flib/functionals.f90 as a new
> subroutine under the slater one.
> [snip]
> Is this sufficient, or are there any other routines I need to change?

Same as above: the atomic code must be consistent, otherwise unpredictable
things *may* happen.

bye

-- 
Lorenzo Paulatto
+39 040 3787 312
http://people.sissa.it/~paulatto/


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