S

scientific computing

Simple Van der Waals gas simulation program written in Fortran. Includes a serial code version and a version parallelized using OpenMPI.

The aim of this project is to collect subroutines used commonly in scienctific computing and name them as they're named in python. See examples of linspace, interpolation and integrating an analytical function, integrate a numerical function saved on a file below.

This program calculates the energy of a triangulene or a graphene nanoisland -GNI- using a Huckel matrix, and diagonalizes it.