Wave function projections

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Wave function projections

Postby jmullen » Wed Oct 05, 2016 5:34 pm

Hello all,

Is there a post processing function in VASP that will allow me to project the wave functions of one system onto the wave functions of another system in the form of <phi|psi>?

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Jeff Mullen
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Re: Wave function projections

Postby admin » Wed Oct 12, 2016 11:00 am

No such post processing code in the group of vasp developers.
Perhaps some users can help?
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Re: Wave function projections

Postby jmullen » Wed Oct 12, 2016 5:22 pm

Thanks for your reply. I am currently working to read the format for the WAVECAR file so that I can write my own projection code. I assume that the WAVECAR file is the only place that the wave functions are written. Is this correct ?

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Re: Wave function projections

Postby admin » Fri Oct 14, 2016 2:33 pm

Yes, the wave function is only in WAVECAR.
How to read WAVECAR is in forum discussed many times.
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Re: Wave function projections

Postby cpp6f » Wed Oct 26, 2016 8:36 pm

I wrote a module that reads in a wavecar file and allows one to manipulate it in various ways. Maybe this would be useful to you to get started?
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Re: Wave function projections

Postby jmullen » Mon Feb 06, 2017 2:16 pm

Hello,

Sorry, I missed this in the list of updates. I am always happy to try it.

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