A Simple Solver In Python

In this post I will present a simple solver of the Schrödinger equation in python based on a real space formulism.

A Program For Managing Namelists

Recently, I have written a utility program for managing namelist based input in Fortran. I will describe the motivation for this program and demonstrate its utility in application.

What should be the output format for scientific codes?

Scientific software needs to print out information during the course of a run. In this post, I will describe three key features that program output should have, and compare various output formats by this rubric.

Sparse Matrix Conjugate Gradient

The conjugate gradient method is a commonly used approach to solve linear equations. In this blog I will describe the matrix generalization of this method and provide a toy implementation.

Computing The Trace of a Product of Matrices

Frequently in a Quantum Chemistry code one needs to compute the trace of the produce of two symmetric matrices. This post describes a common method to do this without having to perform matrix multiplication.