Notebook 2 Functions
====================

Below are the functions used for the geometry optimization, visualization, and electronic structure calculation of PAH molecules featured in `Notebook 2 <https://colab.research.google.com/github/tjz21/DFT_PIB_Code/blob/main/notebooks/NB2_PAH_HF.ipynb>`_.



.. autosummary:: 

   NB2_functions.FF_optimization
   NB2_functions.run_calculation
   NB2_functions.get_HL_gap
   NB2_functions.elec_properties
   NB2_functions.mo_diagram
   NB2_functions.draw_orbital

.. automodule:: NB2_functions
   :members:
   :member-order: bysource