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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