For more please go to Github.


QCgadget is a small program written in Python by me long long ago. It is used to carry out transformations between SI and atomic units. Very convenient and easy to use!

Huckel molecular orbital calculation

This is a light-weighted program to perform Huckel molecular orbital caluclations on molecules. It is very easy to use and can generate Graphviz input files for the visualization of results. In the output file, you can find orbital energies and coefficients, atomic densities, bond orders, and pi free valence, etc.

CallStack for Windows and Linux

This is a cross-platform implementation of "backtrace" (<execinfo.h>). You can use this CallStack class to realize this functionon both Windows and Linux operating system, using either GNU (Linux) or mingw, Visual C++ (Windows) compilers. You can find the source codes and an example here.


Programers on Linux or Mac OS X often use the command "time" to measure the wall time of a program. However, such a stuff does not seem to exist for Windows. Thus, I wrote such a tool for myself in some works and put it online now. You can simply use it as "wintime program arguments" (No matter program is just a console one or has GUI). When program is finished, the relevant timings will be reported. The source code and binary are given below.