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

[Stefano de Gironcoli]

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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