Commit 83c4c216 authored by Ivo Filot's avatar Ivo Filot
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Adding scripts for ethylene and benzene

parent eea60e35
# 6emac2-periodic-huckel
Scripts to solve Huckel equations for periodic systems; part of the course 6EMAC2
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This repository contains a set of small Python scripts to practice with solving the Huckel equations for periodic systems.
## Using Python
We recommend that you install [Anaconda](https://www.anaconda.com/download/) and use the Spyder IDE to work with these Python scripts. Please make sure you download Python version 3.
#
# This work is licensed under a Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License.
#
# Source: https://gitlab.tue.nl/ifilot/6emac2-periodic-huckel
# Author: Ivo Filot <i.a.w.filot@tue.nl>
#
#
# Solve the Huckel equation for benzene
#
import numpy as np
# build matrix
M = np.matrix([
[0,1,0,0,0,1],
[1,0,1,0,0,0],
[0,1,0,1,0,0],
[0,0,1,0,1,0],
[0,0,0,1,0,1],
[1,0,0,0,1,0]])
# perform matrix diagonalization
e,v = np.linalg.eigh(M)
# print energies
print(e)
# print eigenvectors
print(v.transpose())
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#
# This work is licensed under a Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License.
#
# Source: https://gitlab.tue.nl/ifilot/6emac2-periodic-huckel
# Author: Ivo Filot <i.a.w.filot@tue.nl>
#
#
# Solve the Huckel equation for ethylene
#
import numpy as np
# construct the matrix
M = np.matrix([
[0,1],
[1,0]])
# perform matrix diagonalization
e,v = np.linalg.eig(M)
# print eigenvalues (energies)
print(e)
# transpose to have eigenvectors as rows
print(v.transpose())
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