Parse atomic charges in `read_gaussian_out`
Closes #1066 (closed)
This MR adds functionality to read Mulliken, Löwdin, or Hirshfeld charges and spin charges in read_gaussuan_out
.
Gaussian logs checked are attached H2O.zip O2.zip. I also confirmed pytest calculator/gaussian --calculators=gaussian -v
passes.
By default, Gaussian prints Mulliken charges, which is stored in atoms.calc.results['charges']
. When an option to print Löwdin or Hirshfeld charges is set, they overwrites atoms.calc.results['charges']
.
Checklist
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I am familiar with ASE's contribution guidelines. -
Doc strings in code changed in this MR are up to date. -
Unit tests have been added for new or changed code. -
Issue is resolved via "closes #XXXX" if applicable.