[gpaw-users] Optimization with no density from old step

[Ask Hjorth Larsen]

Hello

I would make a subclass which "intercepts" the initialization part and
forces it to reinitialize.  Most likely you just have to hack
"calc.density = None" into the start of initialize(), set_positions()
or initialize_positions() in paw.py.

Best regards
Ask

2015-03-24 14:16 GMT+01:00 Lopez Acevedo Olga <olga.lopez.acevedo at aalto.fi>:
> Hi all,
>
> Quick question: is there an available optimizer that would allow me to run a
> geometry optimization where in every step of the optimization trajectory it
> calculates the new density "from scratch" (meaning from LCAO orbitals in the
> caso of GPAW) and not reuses the previous ground state density?
>
> Best,
>
> Olga
>
>
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users