[QE-users] How is the wavefunction supposed to be normalized?

[John McFarland]

Thank you!


I forgot to ask if different bands are orthogonal for the contraction over the S matrix.  That is, does the code below result in a delta function of the two bs?


Also, is the one in the index of evc(1,b) a typo?


John

________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Stefano de Gironcoli <degironc at sissa.it>
Sent: Tuesday, December 11, 2018 10:26:15 AM
To: users at lists.quantum-espresso.org
Subject: Re: [QE-users] How is the wavefunction supposed to be normalized?


yes, except the S matrix is never stored anywhere but is applied to the wfc by the s_1psi routine,

so more something like


 sum = 0.d0

 call s_1psi( npwx, npw, evc(1,b), spsi )

 DO  i = 1,npw

     sum = sum + conjg(evc(i,b)) * spsi(i)
 END DO




stefano


On 11/12/18 15:36, John McFarland wrote:

Dear all,


As I understand it, the wavefunction for each k-point is given by ecv(:,:), with the first index representing a single particle basis and the second index representing each band.  I'm guessing that when a normalized wavefunction is contracted over the S matrix, the result should equal one for each band.  What I think this would look like in code is:


 sum = 0

 DO  i = 1,npwx

    DO j = 1,npwx

       sum = sum + evc(i,b) * S(i,j) * evc(j,b)

    END DO

 END DO


and sum should equal 1 for any band b.  Is my understanding correct?


Best regards,

John McFarland



_______________________________________________
users mailing list
users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
https://lists.quantum-espresso.org/mailman/listinfo/users<https://urldefense.proofpoint.com/v2/url?u=https-3A__lists.quantum-2Despresso.org_mailman_listinfo_users&d=DwMD-g&c=MNHwOqQ8N1u91SoMLfIblwuGXKgp50OPUXjl8uRAbak&r=aBqxGb3Z1QZuWuPQzYblq8v7-w7hDZgkvgBYwm8sq8Y&m=0_ldi_kPdbF9G-LbLtc8g1MiFx1QDdFx9WUZmApxI8M&s=dRaIjvkziJzsYp5az0bdiOPHS0PsijOxraxkUi-8mkk&e=>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20181211/550bb90d/attachment.html>