[QE-users] wfck2r.x

[Duy Le]

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 <thomas.brumme at tu-dresden.de>
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: thomas.brumme at tu-dresden.de
>
> ------------------------------
> *Von:* users <users-bounces at lists.quantum-espresso.org> im Auftrag von
> Thomas Brumme <thomas.brumme at tu-dresden.de>
> *Gesendet:* Montag, 2. November 2020 15:21
> *An:* users at lists.quantum-espresso.org
> *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: thomas.brumme at tu-dresden.de
>
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