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symmetrization to avoid symmetry breaking #6

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psi-rking opened this issue Jun 14, 2017 · 1 comment
Open

symmetrization to avoid symmetry breaking #6

psi-rking opened this issue Jun 14, 2017 · 1 comment

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@psi-rking
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psi-rking commented Jun 14, 2017 •
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Symmetrize geometry step in Cartesian coordinates to maintain exact, point group symmetry.
psi-rking pushed a commit that referenced this issue Jul 9, 2020
@AlexHeide
Merge pull request #6 from AlexHeide/h_bond
2aa8036 
H bond
@psi-rking
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The SF4 test case in internal coordinates goes awry, I think, due to a step not being quite C2v in step 7-8. So if this problem is fixed, that test may be successful.

See second test in tests/test_sf4_quasilinear.py

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