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

[John McFarland]

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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