Spectra file dump feature #379
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huangm29
requested changes
Feb 5, 2024
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- Please update the User Notes as FCI and GENCI initial core guess determinants for Davidson-Liu solver #377
- Please add some test functions
- Do you think that the spectra should be dumped when "transition_dipoles" is used?
- What if one says "transition_dipoles" but only have only one state? I know you should not do that, but it is a possible edge case.
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Description
A brief description of the goals accomplished by this PR
User Notes
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output.reffile