I doubt that you will be able to get anything meaningful with <psi_a|psi_b>, as difference in the random phases of the two wavefunctions is not possible to be eliminated. How about |<psi_a|psi_b>|^2?
Duy Le (UCF) On Mon, Nov 2, 2020 at 10:47 AM Thomas Brumme <[email protected]> wrote: > OK, at least the different sizes were probably a problem on my side - I > was using the dev version of wfck2r with the rest in an older version. > Using only the dev version I have the binary file being approximately 2.7 > times bigger which can be explained - I guess - with the missing second > component. But I'm still not sure whether I can simply integrate > <psi_a|psi_b> and expect something useful if both wave functions are from > different calculations... > > > -- > Dr. rer. nat. Thomas Brumme > Theoretical chemistry > TU Dresden - BAR / II49 > Helmholtzstr. 18 > 01069 Dresden > > Tel: +49 (0)351 463 40844 > > email: [email protected] > > ------------------------------ > *Von:* users <[email protected]> im Auftrag von > Thomas Brumme <[email protected]> > *Gesendet:* Montag, 2. November 2020 15:21 > *An:* [email protected] > *Betreff:* [QE-users] wfck2r.x > > > Dear all, > > > I want to calculate wave function overlaps in order to extract some > parameters for a collaborator. > > Since I want the overlap in a heterostructure of 2 monolayers for the wave > functions of the single layers (i.e., I need 3 calculations), the easiest > solution would be to look at the changes in the projection on the atomic > states using projwfc. Yet, this local basis is not complete and I would > like to know how "much" is missing. > > > I found the wfck2r.f90 code. Yet, I think there are several problems with > using this and maybe someone can comment. I think I once read that one > cannot easily compare the wave functions between different calculation > because of an arbitrary phase shift. Is this correct? Because if I can't > do this, then I don't even need to consider using the code. If I can do > it, then am I right, that the wfck2r code does not include the SOC case > for output in octave format? Because in line 248, only pol=1 is used... > Another problem I noticed is a huge difference in sizes of the octave > output and the binary output. The octave output was in my test case about > 68 MB while the binary file was 6 GB. > > > Kind regards > > > Thomas > > -- > Dr. rer. nat. Thomas Brumme > Theoretical chemistry > TU Dresden - BAR / II49 > Helmholtzstr. 18 > 01069 Dresden > > Tel: +49 (0)351 463 40844 > > email: [email protected] > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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