Charge-density-calculations

Overview

• The file charge_densities contains charge density values for Pt atom.
• The Pt atom is located at [0.5,0.5] in space.
• The points where the charge densities are calculated are basically of a 120*120 grid of a square of side length 10.460582 units in the first quadrant of the x-y plane.
• The file find_theta.py finds the minimum theta value for rotation of a vector required to cover all the points of the grid in one full rotation.
• The file charge_density.py finds the coordinates of points which have maximum charge densities along multiple directions.

Dependencies

• numpy
• copy
• Install any missing dependicies using pip. E.x. pip3 install numpy

Usage

• Run find_theta.py and figure out the best theta possible by changing the update value for theta in every iteration (for very less theta values processing may be slow)
• Run charge_density.py in terminal.