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