[gpaw-users] Dscf calculation in lcao mode

[Ask Hjorth Larsen]

There is code referring to DSCF here and there in the LCAO parts, and
there's the dscf/dscf_lcao.py test too which is enabled.  Should it
not work?

Best regards
Ask

2016-06-03 15:35 GMT+02:00 Jens Jørgen Mortensen
<gpaw-users at listserv.fysik.dtu.dk>:
> On 05/31/2016 06:47 AM, Xiaoming Wang via gpaw-users wrote:
>
> Dear gpaw users,
>
>
>
> I am trying to calculate the excitation energy of molecules by using the
> delta-scf  method.  Following the examples in
> https://wiki.fysik.dtu.dk/gpaw/documentation/dscf/dscf.html#dscf , I can
> perform the calculation in FD mode. However, now I want to try in LCAO mode.
> Then I just modified the example to do the calculation in lcao mode. In this
> case, I got the following  error
>
> Traceback (most recent call last):
>
>   File "es.py", line 24, in <module>
>
>     wf_u = [kpt.psit_nG[n] for kpt in calc.wfs.kpt_u]
>
> TypeError: 'NoneType' object has no attribute '__getitem__'
>
>
>
> What does it mean? Can I define the homo or lumo orbitals by dscf.AEOrbital
> class in lcao mode?   There is an alternative option of
> dscf.molecularOrbital class, but how to choose the weights of projectors for
> each atoms? Say, how to define the homo orbital of benzene by using
> dscf.molecularOrbital class?
>
>
> Delta-SCF calculations will only work in finite-difference mode.  It might
> not be so hard to make it work in LCAO mode, but that has not been done.
>
> Jens Jørgen
>
>
>
> Best,
>
>
>
> Xiaoming Wang
>
> Postdoc
>
> Rutgers University
>
>
>
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