[QE-users] How is the wavefunction supposed to be normalized?
Stefano de Gironcoli
degironc at sissa.it
Tue Dec 11 16:26:15 CET 2018
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
>
>
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