[Wien] wave function information
Zhiyong Zhang
zyzhang at stanford.edu
Sat Jul 10 05:24:35 CEST 2010
Dear All,
I would like to get some more detailed information about the wave function calculated from the program.
Are there any utility programs that allow me to query the wave function? If not, which file(s) have the wave function and what is the format for the wave function output?
In a system with inversion symmetry, are the parity symmetry enforced for the wave function? If so how do I determine the parity of a particular wave function?
How do I calculate the expectation value of a particular physical property? If so for which quantities I can calculate the expectation values? I am particularly interested in expectations of orbital momentum.
I understand that some of the questions may be asked and/or answered previously. If that is the case I would also really appreciate any information about how to find these answers.
Thanks a lot!
Zhiyong
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