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
Wave function projections
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jmullen
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admin
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Re: Wave function projections
No such post processing code in the group of vasp developers.
Perhaps some users can help?
Perhaps some users can help?
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jmullen
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Re: Wave function projections
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
Cheers
Jeff Mullen
NCSU
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admin
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Re: Wave function projections
Yes, the wave function is only in WAVECAR.
How to read WAVECAR is in forum discussed many times.
How to read WAVECAR is in forum discussed many times.
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cpp6f
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Re: Wave function projections
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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jmullen
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Re: Wave function projections
Hello,
Sorry, I missed this in the list of updates. I am always happy to try it.
Cheers
Jeff Mullen
NCSU
Sorry, I missed this in the list of updates. I am always happy to try it.
Cheers
Jeff Mullen
NCSU