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Green-Phys / green-mbpt

Many-Body Perturbation solvers for Green project
MIT License
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pyscf input file for X2C with molecules added. #3

Closed vibinabraham closed 2 months ago

gauravharsha commented 3 months ago

With the updated structure of repository and python package, we should find a way to merge these scripts to green-mbtools. This PR should be closed once the necessary changes are pushed to the python package.

iskakoff commented 2 months ago

@gauravharsha @vibinabraham folks, I have put whatever I thought was relevant for X2C into mbtools, now you have to provide --x2c=true parameter to generate X2C data, please confirm that it works as intended

iskakoff commented 2 months ago

implemented in f62c281