[QE-users] turbo_davidson, turbo_lanczos and scissor operator

[Michal Krompiec]

Dear Iurii,
Thanks! It is not described in the docs, but I figured out that the
variable scissor is used here:
https://gitlab.com/QEF/q-e/-/blob/develop/TDDFPT/src/lr_apply_liouvillian.f90#L557:
(and here:
https://gitlab.com/QEF/q-e/-/blob/develop/TDDFPT/src/lr_apply_liouvillian.f90#L711
)

    DO ibnd = 1,nbnd       !       CALL zaxpy(ngk(1),
CMPLX(-(et(ibnd,1)-scissor),0.0d0,DP), &                      &
spsi1(:,ibnd), 1, sevc1_new(:,ibnd,1), 1)       !    ENDDO

Can you tell from this bit whether it is in Ry or eV? It seems
from lr_readin.f90 that the units aren't converted.

Best wishes,
Michal


On Fri, 5 Jun 2020 at 13:42, Timrov Iurii <iurii.timrov at epfl.ch> wrote:

> > Is it possible to use the scissor operator in a TDDFT calculation using
> turbo_davidson or turbo_lanczos?
>
>
> Yes in turbo_lanczos: the keyword is "scissor" in the lr_control namelist.
> But I do not remember if it is in Ry or eV.
>
>
> Cheers,
>
> Iurii
>
>
> --
> Dr. Iurii Timrov
> Postdoctoral Researcher
> STI - IMX - THEOS and NCCR - MARVEL
> Swiss Federal Institute of Technology Lausanne (EPFL)
> CH-1015 Lausanne, Switzerland
> +41 21 69 34 881
> http://people.epfl.ch/265334
> ------------------------------
> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of
> Michal Krompiec <michal.krompiec at gmail.com>
> *Sent:* Friday, June 5, 2020 2:23:26 PM
> *To:* Quantum Espresso users Forum
> *Subject:* [QE-users] turbo_davidson, turbo_lanczos and scissor operator
>
> Hello,
> Is it possible to use the scissor operator in a TDDFT calculation using
> turbo_davidson or turbo_lanczos?
> Best regards,
> Michal Krompiec
> Merck Performance Materials Ltd.
> Southampton, UK
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