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moldft geometry optimization mostly broken #447

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robertjharrison opened this issue Sep 14, 2022 · 0 comments
Open

moldft geometry optimization mostly broken #447

robertjharrison opened this issue Sep 14, 2022 · 0 comments
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@robertjharrison
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  1. Seems to no longer navigate mixed k priotocol when restarting after initial step
  2. restart from AO guess also seems to not be enabled by default for restart between steps
  3. restartao input option seems to have been renamed aorestart but documentation in calc params not consistent
  4. does work if you hard wire protocol to just use one k and manually specify aorestart
@robertjharrison robertjharrison self-assigned this Sep 14, 2022
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