Use Hartree atomic units everywhere #163
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Codecov ReportPatch coverage:
Additional details and impacted files@@ Coverage Diff @@
## main #163 +/- ##
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- Coverage 49.36% 49.13% -0.23%
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Files 17 17
Lines 1335 1337 +2
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- Hits 659 657 -2
- Misses 676 680 +4
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This was referenced May 18, 2023
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I've converted
RealBasisandReciprocalBasisto using bohr as the default length unit (and rad*bohr⁻¹ for inverse length). By default, energy units are assumed to be in Hartree. (Packages like VASP that don't use Hartree atomic units by default have their inputs converted to match the package's conventions)