@tovrstra
When running pytest, one test fails, test_hydrogenic_op[6-1]. it checks whether the basis can reproduce the eigenvalue of the 7i hydrogenic orbital (angqn=6, priqn=7). The actual relative error is 3.057e-6, which just barely exceeds the hardcoded tolerance of rtol=3e-6. can be reproduced by running -
pip install -e .[dev]
pytest tests/test_tinybasis.py::test_hydrogenic_op[6-1]
maybe we can relax the tolerance to rtol=5e-6 for angqn ≥ 6? But ig doing so would also just result to silencing the failure and not actually fixing it, or we can mark it as xfail with a comment about basis incompleteness at angqn=6
@tovrstra
When running
pytest,one test fails,test_hydrogenic_op[6-1]. it checks whether the basis can reproduce the eigenvalue of the7i hydrogenicorbital(angqn=6, priqn=7). The actual relative error is3.057e-6,which just barely exceeds the hardcoded tolerance ofrtol=3e-6.can be reproduced by running -maybe we can relax the tolerance to
rtol=5e-6 for angqn ≥ 6? But ig doing so would also just result to silencing the failure and not actually fixing it, or we can mark it as xfail with a comment about basis incompleteness atangqn=6