Compute vibrational levels, wavefunctions, and expectation values using the Numerov-Cooley algorithm.
MPL-2.0 License
.. 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
.. image:: https://img.shields.io/badge/license-%20MPL--v2.0-blue.svg :target: https://github.com/bast/numerov/blob/master/LICENSE
.. image:: https://zenodo.org/badge/86935858.svg :target: https://zenodo.org/badge/latestdoi/86935858
Compute vibrational levels, wavefunctions, and expectation values using the Numerov-Cooley algorithm.
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 <https://github.com/bast/numerov/blob/master/LICENSE>
_.
If you use this tool in a program or publication, please acknowledge its author(s) by adding the following reference:
.. code-block:: bash
pip install numerov
Please have a look here <https://github.com/bast/numerov/tree/master/examples>
_.
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
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
frequencies 0 -> n, this is useful to check against the harmonic frequencies.
energy_precision_hartree
is often more important than number of grid points.