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