GNI (Graphene Nanoisland)

The Huckel matrix-based algorithm employed by this program computes the energy of a triangulene or a graphene nanoisland (GNI) by performing diagonalization.

Prerequisite

• 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

• build the program

make GNI

• clean the bin files

make clean

Usage

• 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'

Contact

Amer Alrakik - [email protected]

Project Link: https://github.com/ALRAKIK/GNI

License

Distributed under the MIT License. See LICENSE.txt for more information.

Acknowledgments

Thanks to Rony J. Letona