Fix bug in UHF gradient code #2344
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JonathonMisiewicz
approved these changes
Nov 4, 2021
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One thing that needs to be added: update |
jturney
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Nov 4, 2021
loriab
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Nov 4, 2021
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loriab
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loriab
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I added to the tests/CMakeLists directly.
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Description
This PR fixes a bug in the UHF gradients for systems with no beta electrons (1-electron systems).
On line 463 of
psi4/src/psi4/scfgrad/jk_grad.ccI couldn't avoid skipping this operation because this buffer is read somewhere else (and it practically does not matter for 1-electron systems).Todos
scf_gradcodeChecklist
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