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.tim...@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-boun...@lists.quantum-espresso.org> on behalf of > Michal Krompiec <michal.kromp...@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 > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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