Adds a module for Born-Oppenheimer approximation #2
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🚀 [bumpr] Bumped! New version:v0.0.2 Changes:v0.0.1...v0.0.2 |
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Description
Depends on NWChemEx/Chemist#435 and NWChemEx/SimDE#151.
This PR adds a module which can convert a
ChemicalSystemobject into aHamiltonianobject by assuming that the Born-Oppenheimer approximation holds.FWIW, I tried to add Python tests, but I apparently never exposed the QM component of Chemist. So the Python tests will have to be added at a later time.
TODOs