The Huckel matrix-based algorithm employed by this program computes the energy of a triangulene or a graphene nanoisland (GNI) by performing diagonalization.
- 1 - Fortran compiler (gfortran 9.4 recommended):
sudo apt install gfortran
- 2 - Fortran library (llapack):
sudo apt install liblapack-dev libopenblas-dev
- 3 - for plotting (gnuplot):
sudo apt install gnuplot
- 4 - Python (Python 3, not working using python 2 because it need some library )
sudo apt install python3 python3-pip
- 5 - Python library for (numpy,tkinter,customtkinter) to use the python GUI
sudo apt install python3-tk
pip3 install customtkinter numpy
- build the program
make GNI- clean the bin files
make clean- Using Python GNI
python GNI.py- using the commend line
./GNI 'flags'- flags
| flags | type | Description |
|---|---|---|
| -N_HEXA | integer |
Write the number of hexagon on each side |
| -t (optional) | integer |
Write the number to remove from the top side" |
| -l (optional) | integer |
Write the number to remove from the left side" |
| -r (optional) | integer |
Write the number to remove from the right side" |
| -Beta (optional) | real |
Write the beta coefficient (hopping integral) (default value is 2.0) |
| -H (optional) | logical |
Write the hessian matrix to a file called 'hessian' |
| -OR (optional) | logical |
Write the Eigenvector (Orbitals) to file called 'EigenVector' |
| -P (optional) | logical |
Generate a png pic for the coordinates called 'scatter.png' |
| -EV (optional) | logical |
Generate the eigenvalues figure as 'EigenValues.png' |
Amer Alrakik - [email protected]
Project Link: https://github.com/ALRAKIK/GNI
Distributed under the MIT License. See LICENSE.txt for more information.
Thanks to Rony J. Letona