[QE-users] Inverse of S operation

John McFarland jm18ec at my.fsu.edu
Sat Jul 13 19:00:39 CEST 2019


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>

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190713/05fae76c/attachment.html>


More information about the users mailing list