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ExternalActiveSpaceSolver orbital ordering in integral format #342

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RenkeHuang opened this issue Jun 28, 2023 · 0 comments
Open

ExternalActiveSpaceSolver orbital ordering in integral format #342

RenkeHuang opened this issue Jun 28, 2023 · 0 comments
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@RenkeHuang
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PR #217 implemented the ExternalActiveSpaceSolver class.
The format of the output integral JSON file is defined in write_external_active_space_file function. To better interface with the molecule adapter in qforte, here are some improvement suggestions:

  • save orbital energies of spin orbitals; this is useful for molecules with symmetry
  • reorder spin orbitals according to qforte; currently create_external_mol in qforte only works correctly for (2e, 2o) active space integrals.
@RenkeHuang RenkeHuang self-assigned this Jun 28, 2023
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