Strange error in CCSD doubles amplitudes

HyQD / coupled-cluster

Upstream coupled cluster code

MIT License

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Strange error in CCSD doubles amplitudes #2

Closed Schoyen closed 5 years ago

Schoyen commented 5 years ago

There is a small error when comparing the generated doubles amplitudes from the original CCSD code using the Gauss Stanton intermediates and the amplitudes written by @gregwinther. See these lines for the tests being run. All tests, but the last, pass when running:

py.test tests/test_ccsd.py

gregwinther commented 5 years ago

I will try to finish L_2 equations first, then look into it :)