[QE-users] turbo_davidson, turbo_lanczos and scissor operator

[Timrov Iurii]

Dear Michal,


Scissor must be specified in Ry units.


Greetings,

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 5:32:43 PM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] turbo_davidson, turbo_lanczos and scissor operator

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<mailto: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<mailto:users-bounces at lists.quantum-espresso.org>> on behalf of Michal Krompiec <michal.krompiec at gmail.com<mailto: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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