QC2 – Advanced Quantum Chemistry Methods#
This is the guide to the practical course for QC2.
The course material can be found here.
Setup
Programming
- Working on Linux
- Introduction to Fortran
- General Principles
- Compiling and Running a Program
- The Fortran package manager
- Introducing Variables
- Performing Simple Computing Tasks
- Accuracy of Numbers
- Logical Constructs
- Repeating Tasks
- Fields and Arrays of Data
- Functions and Subroutines
- Multidimensional Arrays
- Character Constants and Variables
- Interacting with Files
- Application
- Derived Types
- SCF program