.. CADMium documentation master file, created by
   sphinx-quickstart on Thu Mar 15 13:55:56 2018.
   You can adapt this file completely to your liking, but it should at least
   contain the root `toctree` directive.

Welcome to pyCADMium!
=====================

Python module that uses a prolate spheroidal (PS) coordinate grid to accurately perform computational chemistry calculations on atoms and diatomic molecules. The name is an acronym for "Chemical Atoms in Molecules" that references the idea of chemically significant fragments within a molecule.  
*pyCADMium* originated in a proprietary programming language but has been rewritten from the ground up as an open-source alternative.


.. toctree::
   :maxdepth: 1
   :caption: CONTENTS:

   installation
   coordinate_system
   getting_started
   api
   

.. toctree::
   :maxdepth: 1
   :caption: GRID EXAMPLES:

   examples/Grids/README.md
   examples/Grids/Grid.ipynb
   examples/Grids/CADMIUM_LOGO.ipynb


.. toctree::
   :maxdepth: 1
   :caption: KOHN-SHAM DFT ATOM EXAMPLES:

   examples/KS_DFT/00_README.ipynb
   examples/KS_DFT/01_H_Exact.ipynb
   examples/KS_DFT/02_LDA_H.ipynb
   examples/KS_DFT/03_LDA_He.ipynb
   examples/KS_DFT/04_LDA_Li.ipynb
   examples/KS_DFT/05_LDA_Be.ipynb
   examples/KS_DFT/06_LDA_B.ipynb
   examples/KS_DFT/07_LDA_C.ipynb
   examples/KS_DFT/08_LDA_N.ipynb
   examples/KS_DFT/09_LDA_O.ipynb
   examples/KS_DFT/10_LDA_F.ipynb
   examples/KS_DFT/11_LDA_Ne.ipynb

.. toctree::
   :maxdepth: 1
   :caption: KOHN-SHAM DFT DIATOMIC EXAMPLES:

   examples/KS_DFT/00_README2.ipynb
   examples/KS_DFT/01_NaCl.ipynb
   examples/KS_DFT/02_CO.ipynb
   examples/KS_DFT/03_O2.ipynb
   examples/KS_DFT/04_F2.ipynb

.. toctree::
   :maxdepth: 1
   :caption: PDFT INVERSION EXAMPLES:

   examples/INV/README.ipynb
   examples/INV/PDFT_Calculation_Be2_Orbital.ipynb
   examples/INV/PDFT_Calculation_H2plus.ipynb
   examples/INV/PDFT_Calculations_H2.ipynb
   examples/INV/PDFT_Calculations_He2.ipynb
   examples/INV/PDFT_Calculations_Li2.ipynb
   examples/INV/ENS_vs_FOO/H2_ens.ipynb
   examples/INV/ENS_vs_FOO/H2_foo.ipynb
   examples/INV/ENS_vs_FOO/h2plus_ens.ipynb
   examples/INV/ENS_vs_FOO/h2plus_foo.ipynb
   examples/INV/ENS_vs_FOO/Li2_ens.ipynb
   examples/INV/ENS_vs_FOO/Li2_foo.ipynb

.. toctree::
   :maxdepth: 1
   :caption: DELOCALIZATION AND STATIC CORRELATION EXAMPLES:

   examples/STRETCHING/README.ipynb
   examples/STRETCHING/Figure_1.ipynb
   examples/STRETCHING/H2_Stretched.ipynb
   examples/STRETCHING/H2_Stretched_LDA.ipynb
   examples/STRETCHING/H2plus_Stretched.ipynb
   examples/STRETCHING/H2plus_Stretched_LDA.ipynb
   examples/STRETCHING/Li2.ipynb


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

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