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bcal: Program for the calculation of band structure and effective mass for organic semiconductor crystals
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Overview
========

``bcal`` is a tool for calculating the band structure and effective masses of
organic semiconductors. Starting from a crystal structure (CIF), it generates
quantum-chemistry inputs, runs DFT calculations, extracts the molecular-orbital
matrices, and builds a tight-binding Hamiltonian. From the resulting band
dispersion it reports the HOMO and LUMO band edges together with their
principal effective masses and axis vectors, and draws the band diagram along a
configurable high-symmetry k-path.

.. toctree::
   :maxdepth: 2

   guide

.. toctree::
   :maxdepth: 2
   :caption: API Reference

   bcal

Indices and tables
==================

* :ref:`genindex`
* :ref:`modindex`
* :ref:`search`