Correct on both counts - Paolo
On Sun, Jul 14, 2019 at 2:35 AM John McFarland <[email protected]> wrote: > I think I have the answer. The subroutine S^-1 is sm1_psi and S only > changes if the ion positions change. > > Get Outlook for Android <https://aka.ms/ghei36> > > ------------------------------ > *From:* John McFarland > *Sent:* Saturday, July 13, 2019 1:00:39 PM > *To:* [email protected] <[email protected]> > *Subject:* Inverse of S operation > > Dear all, > > ESPRESSO has a subroutine calles s_psi() that applies the S matrix to the > wavefunction. Is there a way to apply the inverse of S to the wavefunction? > > Also, is S constant throught the SCF iterations? > > Thanks in advance for any replies. > > Get Outlook for Android <https://aka.ms/ghei36> > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
