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ExternalActiveSpaceSolver improvements #325

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fevangelista opened this issue May 4, 2023 · 0 comments
Open

ExternalActiveSpaceSolver improvements #325

fevangelista opened this issue May 4, 2023 · 0 comments

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@fevangelista
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fevangelista commented May 4, 2023 •
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PR #217 implemented the ExternalActiveSpaceSolver class. However, some work still needs to be done:

  • Documenting how to use the class. Give an example of a calculation (add to the manual) and explain the logic behind the procedure.
  • Document how the JSON interface works. Including what will be ignored or raise an error (2-/3-RDMs, e.g.)
  • The computation of the dipole moments is disabled and it is not clear if a simple fix is possible. Investigate.
  • Abstract the computation of the dipole from the ActiveSpaceMethod class
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