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Quantum-Dynamics-Hub
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libra-code
https://quantum-dynamics-hub.github.io/libra/index.html
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#115
Closed
MohammadShakiba
closed
3 years ago
MohammadShakiba
commented
3 years ago
Libint2 interface:
Adding the nbasis to the liblibintwrapper.cpp
Adding the molden_methods.py for creating the libint2 shell, reading the eigenvectors and MO energies etc for a molden file
Adding the functions required for reading the eigenvectors from a MOLog file to the CP2K_methods.py
Adding test files to the test_libint2 folder for computing the MO overlaps
Libint2 interface: