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kylebystrom / pawpyseed

Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
BSD 3-Clause "New" or "Revised" License
31 stars 11 forks source link

Momentum matrix #3

Closed kylebystrom closed 5 years ago

kylebystrom commented 5 years ago

Added the momentum.py module, which allows the calculation of the expectation values of plane waves exp(iGr) over the AE wavefunctions.