On Tue, Dec 11, 2018 at 7:09 PM John McFarland <[email protected]> wrote:
> > I forgot to ask if different bands are orthogonal for the contraction over > the S matrix. > yes, they are Paolo > > John > ------------------------------ > *From:* users <[email protected]> on behalf of > Stefano de Gironcoli <[email protected]> > *Sent:* Tuesday, December 11, 2018 10:26:15 AM > *To:* [email protected] > *Subject:* Re: [QE-users] How is the wavefunction supposed to be > normalized? > > > 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 > > _______________________________________________ > users mailing > [email protected]https://lists.quantum-espresso.org/mailman/listinfo/users > > <https://urldefense.proofpoint.com/v2/url?u=https-3A__lists.quantum-2Despresso.org_mailman_listinfo_users&d=DwMD-g&c=MNHwOqQ8N1u91SoMLfIblwuGXKgp50OPUXjl8uRAbak&r=aBqxGb3Z1QZuWuPQzYblq8v7-w7hDZgkvgBYwm8sq8Y&m=0_ldi_kPdbF9G-LbLtc8g1MiFx1QDdFx9WUZmApxI8M&s=dRaIjvkziJzsYp5az0bdiOPHS0PsijOxraxkUi-8mkk&e=> > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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