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 <[email protected]> on behalf of
Paolo Giannozzi <[email protected]>
*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 <[email protected]
<mailto:[email protected]>> wrote:
Dear all,
Is there a subroutine in Quantum ESPRESSO that renormalizes the
wave function?
Thanks,
John McFarland
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