About this manual

Copying

‘‘‘This manual is for Octopus 12, a first principles, electronic structure, excited states, time-dependent density functional theory program.’’’

‘‘Copyright © 2006 Miguel A. L. Marques, Xavier Andrade, Alberto Castro and Angel Rubio’’

Permission is granted to copy, distribute and/or modify this document under the terms of the GNU Free Documentation License, Version 1.1 or any later version published by the Free Software Foundation; with no Invariant Sections, no Front-Cover Texts, and no Back-Cover Texts.

You can find a copy of the Free Documentation License here

Reading this manual

If you are new to Octopus it is recommended that you read this manual sequentially. To read this manual you need some basic knowledge of Density Functional Theory (DFT) and Time Dependent Density Functional Theory (TDDFT), also a bit of numerical methods may be useful.

The way to tell what to do to Octopus is through input variables, each one of these variables has its own proper documentation describing what it does and what are the possible values that it can take. All the documentation of the variables is contained in the Variables Reference. That information is complementary to this manual, here we will only give a brief description of the functionality of each variable and we will leave the details for the Reference Manual. If you are reading an electronic version of this manual, all references to input variables will be marked as hyperlinks. Opening that link will take you to a page with the reference documentation for that variable.

There are some styles used in this documents: “proper names” (like Fortran), “files and directories ” (like inp or /tmp/ ), “commands ” (like ls ) and “input file text” (like a=0.5).