Skip to content

Latest commit

 

History

History
29 lines (20 loc) · 1.12 KB

README.md

File metadata and controls

29 lines (20 loc) · 1.12 KB
Raw

ffr-ElectronicStructure.jl

This is not (yet) a proper Julia package

Simple electronic structure calculations implemented in Julia programming language.

Many of the codes here are inspired from Prof. Tomas Arias' Practical DFT course especially the example problem for Poisson equation and minimization algorithms.

Although written in Julia, I have tried to avoid using advanced language features of Julia. I mainly used Julia for rapid prototyping. I have chosen to make the Julia code easy to port to Fortran, which is the main language I used for the implementation.

I found Julia is very pleasing to work with, as compared to MATLAB, Octave or Python (Numpy). The main reason is that the loop structure can be made very similar to Fortran without having to worry about worse performance. In MATLAB or Octave I have to avoid this loop and find a way to vectorize the loop operation.

TODO

  • Numerical methods:

    • minimization (SD and CG)
    • iterative diagonalization: Lanczos, band-by-band CG, Davidson, and LOBPCG

  • Longer term: Finite difference, Lagrange basis, and Gaussian basis