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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