feat: add get_fcidump to output#253
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Co-authored-by: Tim Tetenberg <123412573+timmyte@users.noreply.github.com>
Co-authored-by: Tim Tetenberg <123412573+timmyte@users.noreply.github.com>
- get_fcidump would raise a ValueError if the FCIDUMP file could not be parsed. - _get_int_list would not work for a single entry like ORBSYM = 1 which is valid in FCIDUMP. - Added the orbital_energies to Fcidump. Not conventional in FCIDUMP but some programms write them. - improvements to eri_tensor property
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Looks good.
Just some minor annotations to fix ;)
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Description
output.get_fcidump.Release Notes
Added
Output.get_fcidump()and theFcidumpclass for parsing FCIDUMP files generated by ORCA (feat: add get_fcidump to output #253)