SUMMER SCHOOL ON COMPUTATIONAL MATERIALS SCIENCE
Hands-on introduction to Electronic Structure and Thermodynamics Calculations of Real Materials
University of Illinois, Urbana-Champaign
June, 2005
Laboratory associated with lecture of R. Martin
lab instructions
lab solutions
Examples of f90 codes that show the structure of the algorithms
Main program for TB - tb.f90
Main program for PW - pw.f90
Module atomPotentialMod.f90
that contains
Function atomPotential with predefined empirical potentials.
Conjugate gradient module - conjGradMod.f90
(See mainly the subroutine CGBandByBandMinimize.)