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 <[email protected]> on behalf of Stefano de Gironcoli <[email protected]> Sent: Tuesday, December 11, 2018 10:26:15 AM To: [email protected] 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 [email protected]<mailto:[email protected]> 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=>
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