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Fix finite difference #306

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fevangelista opened this issue Jan 16, 2023 · 0 comments
Open

Fix finite difference #306

fevangelista opened this issue Jan 16, 2023 · 0 comments
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@JonathonMisiewicz

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@fevangelista
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It looks like when we run finite difference optimizations (not just single point gradients) that forte's options get reset. This causes optimization to fail. A good place to investigate this issue is via the test cases

  • dsrg-mrpt2-opt-findiff-1
  • dsrg-mrpt2-opt-findiff-2
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@JonathonMisiewicz JonathonMisiewicz

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@fevangelista @JonathonMisiewicz