kkirsche / python-madelungconstant

Use python to calculate the madelung constant

python-MadelungConstant

Use python to calculate the madelung constant for NaCl.

This program is an answer to exercise 2.8 (pg. 73) of Chapter 2, Python Programming for Physists, of Computational Physics

The prompt is: Write a program to calculate and print the Madelung constant for sodium chloride. Use as large a value of L as you can, while still having your program run in reasonable time—say in a minute or less.

madelung.py is the fastest, but consumes a large amount of memory madelung-v2-betterExplanation.py explains some of what is happening and why, but isn't as fast.

The last is a while loop version that is highly inefficient.

python-madelungconstant's Issues

Madelung constant not entirely correct?

Thank you for your code. I adapted it for my own project. I think the Madelung constant you get is not entirely correct. To get a better approximation I have averaged the last and second last value, i.e. (Madelung(N) + Madelung(N-1))/2. With N=100 I got a very good approximation of the reported value of 1.7476.