An electron density difference calculation from orbital functions and visualization by Python Matplot for computational chemistry
See results: http://www.auburn.edu/~czw0078/dens.php
- CD to the Example1
- type code
./DiffDen.py job1_polarized.molden job2.molden -j 0.10 -x "-4.0 4.0 0.03" -y "-4.0 4.0 0.03" --p1 "0.0 0.0 0.0" --p2 "1.0 0.0 0.0" --p3 "0.0 1.0 0.0" -d True- A PNG will gererated and show in pop-up window
Read the slides named Tutorial.pptx and it explains the functionality and theory of the whole program.
The main entry point of the package is the DiffDen.py, all the functions needed by the main entry have been put into function_read_files.py and function_calculate_density.py