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Wave function projections
Posted: Wed Oct 05, 2016 5:34 pm
by jmullen
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>?
Cheers
Jeff Mullen
NCSU
Re: Wave function projections
Posted: Wed Oct 12, 2016 11:00 am
by admin
No such post processing code in the group of vasp developers.
Perhaps some users can help?
Re: Wave function projections
Posted: Wed Oct 12, 2016 5:22 pm
by jmullen
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 ?
Cheers
Jeff Mullen
NCSU
Re: Wave function projections
Posted: Fri Oct 14, 2016 2:33 pm
by admin
Yes, the wave function is only in WAVECAR.
How to read WAVECAR is in forum discussed many times.
Re: Wave function projections
Posted: Wed Oct 26, 2016 8:36 pm
by cpp6f
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?
Re: Wave function projections
Posted: Mon Feb 06, 2017 2:16 pm
by jmullen
Hello,
Sorry, I missed this in the list of updates. I am always happy to try it.
Cheers
Jeff Mullen
NCSU