\contentsline {section}{\numberline {1}Introduction}{3}{section.1}
\contentsline {subsection}{\numberline {1.1}Who should read (and who should {\em write}) this guide}{3}{subsection.1.1}
\contentsline {subsection}{\numberline {1.2}Who may read this guide but will not necessarily profit from it}{3}{subsection.1.2}
\contentsline {subsection}{\numberline {1.3}How to contribute to {\sc Quantum ESPRESSO}\ as a user}{3}{subsection.1.3}
\contentsline {section}{\numberline {2}{\sc Quantum ESPRESSO}\ as a distribution}{4}{section.2}
\contentsline {section}{\numberline {3}How to become a developer}{5}{section.3}
\contentsline {subsection}{\numberline {3.1}About \texttt {qe-forge.org}}{5}{subsection.3.1}
\contentsline {subsection}{\numberline {3.2}{\sc Quantum ESPRESSO}\ on \texttt {qe-forge.org}}{5}{subsection.3.2}
\contentsline {subsection}{\numberline {3.3}Contributing new developments}{6}{subsection.3.3}
\contentsline {subsection}{\numberline {3.4}Hints, Caveats, Do's and Dont's for developers}{7}{subsection.3.4}
\contentsline {subsection}{\numberline {3.5}Guidelines for reporting bugs}{8}{subsection.3.5}
\contentsline {section}{\numberline {4}Stable releases and development cycle}{9}{section.4}
\contentsline {paragraph}{Preparing a release}{9}{section*.2}
\contentsline {paragraph}{Updating web site}{9}{section*.3}
\contentsline {section}{\numberline {5}Structure of the distribution}{10}{section.5}
\contentsline {subsection}{\numberline {5.1}Installation Mechanism}{11}{subsection.5.1}
\contentsline {paragraph}{make.inc}{11}{section*.4}
\contentsline {paragraph}{Makefile}{11}{section*.5}
\contentsline {paragraph}{PW/Makefile}{12}{section*.6}
\contentsline {paragraph}{PW/src/Makefile}{12}{section*.7}
\contentsline {subsubsection}{\numberline {5.1.1}Preprocessing}{14}{subsubsection.5.1.1}
\contentsline {subsubsection}{\numberline {5.1.2}How to edit the \texttt {configure}\ script}{15}{subsubsection.5.1.2}
\contentsline {subsubsection}{\numberline {5.1.3}How to add support for a new architecture}{16}{subsubsection.5.1.3}
\contentsline {subsection}{\numberline {5.2}Libraries}{20}{subsection.5.2}
\contentsline {section}{\numberline {6}Algorithms}{20}{section.6}
\contentsline {subsection}{\numberline {6.1}$G$ vectors and plane waves}{20}{subsection.6.1}
\contentsline {subsection}{\numberline {6.2}Gamma tricks}{21}{subsection.6.2}
\contentsline {subsection}{\numberline {6.3}Restart}{21}{subsection.6.3}
\contentsline {section}{\numberline {7}Format of arrays containing charge density, potential, etc.}{22}{section.7}
\contentsline {section}{\numberline {8}Parallelization (MPI)}{23}{section.8}
\contentsline {subsection}{\numberline {8.1}General rules}{23}{subsection.8.1}
\contentsline {subsubsection}{\numberline {8.1.1}Preprocessing for parallel usage}{23}{subsubsection.8.1.1}
\contentsline {subsection}{\numberline {8.2}Parallelization levels and communicators}{24}{subsection.8.2}
\contentsline {subsection}{\numberline {8.3}Tricks and pitfalls}{24}{subsection.8.3}
\contentsline {subsection}{\numberline {8.4}Data distribution}{25}{subsection.8.4}
\contentsline {section}{\numberline {9}File Formats}{26}{section.9}
\contentsline {subsection}{\numberline {9.1}Data file(s)}{26}{subsection.9.1}
\contentsline {subsubsection}{\numberline {9.1.1}Rationale}{26}{subsubsection.9.1.1}
\contentsline {subsubsection}{\numberline {9.1.2}General structure}{26}{subsubsection.9.1.2}
\contentsline {subsubsection}{\numberline {9.1.3}Structure of file "data-file.xml"}{27}{subsubsection.9.1.3}
\contentsline {subsubsection}{\numberline {9.1.4}Sample}{28}{subsubsection.9.1.4}
\contentsline {subsection}{\numberline {9.2}Restart files}{35}{subsection.9.2}
\contentsline {section}{\numberline {10}Modifying/adding/extending {\sc Quantum ESPRESSO}}{35}{section.10}
\contentsline {subsection}{\numberline {10.1}Programming style (or lack of it)}{35}{subsection.10.1}
\contentsline {subsection}{\numberline {10.2}Adding or modifying input variables}{36}{subsection.10.2}
\contentsline {section}{\numberline {11}Using SVN}{37}{section.11}
\contentsline {subsection}{\numberline {11.1}SVN operations}{37}{subsection.11.1}
\contentsline {subsection}{\numberline {11.2}Removing conflicts}{38}{subsection.11.2}
\contentsline {subsection}{\numberline {11.3}Merging branch and trunk}{39}{subsection.11.3}
\contentsline {subsection}{\numberline {11.4}Including a repository into the trunk}{39}{subsection.11.4}
\contentsline {section}{\numberline {12}Using git}{39}{section.12}
\contentsline {section}{\numberline {13}The {\sc Quantum ESPRESSO}\, test-suite}{40}{section.13}
\contentsline {subsection}{\numberline {13.1}How to add tests for a new executable}{41}{subsection.13.1}
\contentsline {subsection}{\numberline {13.2}How to add tests for an existing executable}{42}{subsection.13.2}
\contentsline {section}{\numberline {14}Bibliography}{42}{section.14}