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convert readme to rst to make it look good on pypi
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bast committed Jul 26, 2017
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52 changes: 37 additions & 15 deletions README.md → README.rst
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[![Build Status](https://travis-ci.org/bast/numerov.svg?branch=master)](https://travis-ci.org/bast/numerov/builds)
[![Coverage Status](https://coveralls.io/repos/github/bast/numerov/badge.svg?branch=master)](https://coveralls.io/github/bast/numerov?branch=master)
[![License](https://img.shields.io/badge/license-%20MPL--v2.0-blue.svg)](../master/LICENSE)


# Numerov
Numerov
=======

Compute vibrational levels, wavefunctions, and expectation values using the Numerov-Cooley algorithm.
.. image:: https://travis-ci.org/bast/numerov.svg?branch=master
:target: https://travis-ci.org/bast/numerov/builds

.. image:: https://coveralls.io/repos/github/bast/numerov/badge.svg?branch=master
:target: https://coveralls.io/github/bast/numerov?branch=master

## Copyright and license
.. image:: https://img.shields.io/badge/license-%20MPL--v2.0-blue.svg
:target: https://github.com/bast/numerov/blob/master/LICENSE

Compute vibrational levels, wavefunctions, and expectation values using the
Numerov-Cooley algorithm.


Copyright and license
---------------------

Copyright 2017 Radovan Bast.
Use of this source code is governed by a the Mozilla Public License v2.0 that
can be found in the [LICENSE file](../master/LICENSE).
can be found in the
`LICENSE file <https://github.com/bast/numerov/blob/master/LICENSE>`_.


## Citation
Citation
--------

If you use this tool in a program or publication, please acknowledge its
author(s) by adding the following reference (please replace vX.Y.Z
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As soon as the API stabilizes a bit, I will tag a release and attach a DOI to it.


## Example
Installation
------------

.. code-block:: bash
pip install numerov
Example
-------

Please have a look [here](../master/pnc-example).
Please have a look `here <https://github.com/bast/numerov/tree/master/pnc-example>`_.


## Background
Background
----------

This script will calculate the vibrational levels (and wavefunctions)
corresponding to a normal mode numerically using the Numerov-Cooley algorithm.

The script will increase the energy and count the nodes of the wave function.
If the number of nodes changes and stepsize is below `energy_precision_hartree`, it will
If the number of nodes changes and stepsize is below ``energy_precision_hartree``, it will
accept the solution, integrate the property along q and move on to the next
solution until `num_solutions` is reached. It will also calculate the transition
solution until ``num_solutions`` is reached. It will also calculate the transition
frequencies 0 -> n, this is useful to check against the harmonic frequencies.


## Advice
Advice
------

- `energy_precision_hartree` is often more important than number of grid points.
- ``energy_precision_hartree`` is often more important than number of grid points.
- Be careful with the displacement range.
- If the script enters an endless loop probably the reduced mass or the displacement range is wrong.
- Practice first with the harmonic oscillator.
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2 changes: 1 addition & 1 deletion setup.py
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_here = os.path.abspath(os.path.dirname(__file__))

with open(os.path.join(_here, 'README.md'), encoding='utf-8') as f:
with open(os.path.join(_here, 'README.rst'), encoding='utf-8') as f:
long_description = f.read()

version = {}
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