[QE-users] Subroutine for renormalization

[Stefano de Gironcoli]

not directly ... but the routine  PW/src/s_1psi.f90 computes S*psi for 
one wavefunction

then <psi|spsi> should be the quantity needed to normalize the 
wavefunction psi

stefano

On 07/12/18 14:42, John McFarland wrote:
> Is there a subroutine in QE that normalizes the wavefunction?
>
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> ------------------------------------------------------------------------
> *From:* John McFarland
> *Sent:* Friday, December 7, 2018 8:37:51 AM
> *To:* Quantum Espresso users Forum
> *Subject:* Re: [QE-users] Subroutine for renormalization
> Sorry that's what I meant.
>
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> ------------------------------------------------------------------------
> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of 
> Paolo Giannozzi <p.giannozzi at gmail.com>
> *Sent:* Friday, December 7, 2018 5:00:12 AM
> *To:* Quantum Espresso users Forum
> *Subject:* Re: [QE-users] Subroutine for renormalization
> What do you mean by "renormalize the wave function"? "normalize"?
>
> Paolo
>
> On Thu, Dec 6, 2018 at 10:50 PM John McFarland <jm18ec at my.fsu.edu 
> <mailto:jm18ec at my.fsu.edu>> wrote:
>
>     Dear all,
>
>
>     Is there a subroutine in Quantum ESPRESSO that renormalizes the
>     wave function?
>
>
>     Thanks,
>
>
>     John McFarland
>
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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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