Five short essays compare C (and C++ by extension) to Fortran: Why C is Not a Good Numerical Language, Why C is Not a Good First Language, C's Poor Loop Constructs, C's Pointers and Optimisation, Optimisation through Directives.

Fortran 90 code using density functional theory to provide a good atomic-level description of all manner of materials and molecules. Castep can give information about total energies, forces and stresses on an atomic system, as well as calculating opti...