[QE-users] Inverse of S operation

[Paolo Giannozzi]

Correct on both counts - Paolo


On Sun, Jul 14, 2019 at 2:35 AM John McFarland <jm18ec at my.fsu.edu> wrote:

> I think I have the answer. The subroutine S^-1 is sm1_psi and S only
> changes if the ion positions change.
>
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> ------------------------------
> *From:* John McFarland
> *Sent:* Saturday, July 13, 2019 1:00:39 PM
> *To:* users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
> *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.
>
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-- 
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
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