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If you have questions that go beyond this manual, there are a number of | ||
resources: | ||
\begin{itemize} | ||
\item For questions about the source code of \dftfe{}, portability, installation, | ||
etc., use the \dftfe{} development mailing list at | ||
\url{[email protected]}. | ||
|
||
\item \dftfe{} is primarily based on the deal.II library (the dependency | ||
on PETSc, SLEPc, and p4est are primarily through deal.II, and not directly | ||
visible in the \dftfe{} source code). If you have particular questions | ||
about deal.II, contact | ||
the mailing lists described at \url{https://www.dealii.org/mail.html}. | ||
|
||
\item If you have specific questions about \dftfe{} that are not suitable | ||
for public and archived mailing lists, you can contact the | ||
primary developers and mentors: | ||
\begin{itemize} | ||
\item Phani Motamarri: \url{[email protected]}. | ||
\item Sambit Das: \url{[email protected]}. | ||
\item Vikram Gavini: \url{[email protected]} (Mentor). | ||
\end{itemize} | ||
\end{itemize} |
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Discussion on how to contribute to \dftfe{} and the expected contributing standards go here. |
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Formulation... |
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Future plans go here... |
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Installation instructions go here |
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DFT-FE is a C++ code for material modeling from first principles using Kohn-Sham density functional theory. | ||
It is based on adaptive finite-element based methodologies and handles all-electron and pseudopotential calculations in the | ||
same framework while accommodating arbitrary boundary conditions. dft-fe code builds on top of the deal.II library for everything | ||
that has to do with finite elements, geometries, meshes, etc., and, through deal.II on p4est for parallel adaptive mesh handling. | ||
|
||
\subsection{Authors} | ||
\label{sec:authors} | ||
\dftfe{} is hosted by the \href{http:https://www-personal.umich.edu/~vikramg/}{Computational Materials Physics | ||
group at University of Michigan}, with Vikram Gavini, Associate Professor of Mechanical Engineering and Materials Science and Engineering, as | ||
the principal investigator broadly overseeing this effort. The code is maintained by a group of principal developers, | ||
who manage the architecture of the code and the core functionalities. Developers with | ||
significant contributions to core functionalities and code architecture in the past who are | ||
no longer active principal developers, are listed under principal developers emeriti. | ||
A subset of the principal developers and mentors are administrators. Finally, all contributors who have | ||
contributed major parts of the DFT-FE code or sent fixes and small enhancements are listed | ||
under contributors. All the underlying lists are in alphabetical order. | ||
|
||
\paragraph{Principal developers} | ||
\begin{itemize} | ||
\item Sambit Das (University of Michigan, USA). | ||
\item Phani Motamarri (University of Michigan, USA). | ||
\end{itemize} | ||
|
||
\paragraph{Prinicipal developers emeriti} | ||
\begin{itemize} | ||
\item Krishnendu Ghosh (University of Michigan, USA). | ||
\item Shiva Rudraraju (University of Wisconsin Madison, USA). | ||
\end{itemize} | ||
|
||
\paragraph{Contributors} | ||
\begin{itemize} | ||
\item Sambit Das (University of Michigan, USA). | ||
\item Denis Davydov (University of Erlangen-Nuremberg, Germany). | ||
\item Krishnendu Ghosh (University of Michigan, USA). | ||
\item Phani Motamarri (University of Michigan, USA). | ||
\item Shiva Rudraraju (University of Wisconsin Madison, USA). | ||
\end{itemize} | ||
|
||
\paragraph{Mentors} | ||
\begin{itemize} | ||
\item Vikram Gavini (University of Michigan, USA). | ||
\end{itemize} | ||
|
||
\subsection{Acknowledgments} | ||
The development of \dftfe{} has been funded ... | ||
|
||
|
||
|
||
\subsection{Referencing \dftfe{}} |
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@@ -66,7 +66,7 @@ | |
\begin{document} | ||
|
||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% | ||
%%% START OF CIG MANUAL COVER TEMPLATE %%% | ||
%%% START OF DFT-FE MANUAL COVER TEMPLATE %%% | ||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% | ||
% This should be pasted at the start of manuals and appropriate strings entered at locations indicated with FILL. | ||
% Be sure the TeX file includes the following packages. | ||
|
@@ -136,30 +136,20 @@ | |
% keep the following line as is so that we can replace this using a script: | ||
0.5.0-pre %VERSION-INFO% | ||
\\\large(generated \today)\\ | ||
{\Large Sambit Das\\Vikram Gavini\\Phani Motamarri\\} | ||
{\Large Sambit Das\\Vikram Gavini\\Phani Motamarri\\ Shiva Rudraraju\\} | ||
} | ||
|
||
%AUTHOR(S) & WEBSITE% | ||
%WEBSITE% | ||
\null | ||
\vspace{17em} | ||
\color{dark_grey} | ||
{\fontfamily{\sfdefault}\selectfont | ||
% FILL: author list | ||
% e.g. Author One\\Author Two\\Author Three\\ | ||
% be sure to have a newline (\\) after the final author | ||
\large | ||
\noindent with contributions by: \\ | ||
Shiva Rudraraju\\ | ||
\vspace{1.0em} | ||
} | ||
|
||
{\noindent | ||
{\fontfamily{\sfdefault}\selectfont \href{https://dftfe.org}{website of dftfe}} | ||
} | ||
|
||
\begin{textblock*}{0in}(5.25in,-0.8in) | ||
\includegraphics[height=0.8in]{CoE-vert.png} | ||
\end{textblock*} | ||
%\begin{textblock*}{0in}(5.25in,-0.8in) | ||
%\includegraphics[height=0.8in]{CoE-vert.png} | ||
%\end{textblock*} | ||
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%LINE% | ||
{\noindent | ||
|
@@ -173,7 +163,7 @@ | |
\pagenumbering{arabic} | ||
|
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% | ||
%%% END OF CIG MANUAL COVER TEMPLATE %%% | ||
%%% END OF DFT-FE MANUAL COVER TEMPLATE %%% | ||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% | ||
|
||
\pagebreak | ||
|
@@ -183,96 +173,35 @@ | |
\pagebreak | ||
|
||
\section{Introduction} | ||
DFT-FE is a C++ code for material modeling from first principles using Kohn-Sham density functional theory. | ||
It is based on adaptive finite-element based methodologies and handles all-electron and pseudopotential calculations in the | ||
same framework while accommodating arbitrary boundary conditions. dft-fe code builds on top of the deal.II library for everything | ||
that has to do with finite elements, geometries, meshes, etc., and, through deal.II on p4est for parallel adaptive mesh handling. | ||
|
||
\subsection{Authors} | ||
\label{sec:authors} | ||
\dftfe{} is hosted by the \href{http:https://www-personal.umich.edu/~vikramg/}{Computational Materials Physics | ||
group at University of Michigan}, with Vikram Gavini, Associate Professor of Mechanical Engineering and Materials Science and Engineering as | ||
the principal investigator. The code is maintained by a group of principal developers, | ||
who manage the architecture of the code and the core functionalities. Developers with | ||
significant contributions to core functionalities and code architecture in the past who are | ||
no longer active principal developers, are listed under principal developers emeriti. | ||
A subset of the principal developers and mentors are administrators. Finally, all contributors who have | ||
contributed major parts of the DFT-FE code or sent fixes and small enhancements are listed | ||
under contributors. All the underlying lists are in alphabetical order. | ||
|
||
\paragraph{Principal developers} | ||
\begin{itemize} | ||
\item Sambit Das (University of Michigan, USA). | ||
\item Phani Motamarri (University of Michigan, USA). | ||
\end{itemize} | ||
|
||
\paragraph{Prinicipal developers emeriti} | ||
\begin{itemize} | ||
\item Krishnendu Ghosh (University of Michigan, USA). | ||
\item Shiva Rudraraju (University of Wisconsin Madison, USA). | ||
\end{itemize} | ||
|
||
\paragraph{Contributors} | ||
\begin{itemize} | ||
\item Sambit Das (University of Michigan, USA). | ||
\item Denis Davydov (University of Erlangen-Nuremberg, Germany). | ||
\item Krishnendu Ghosh (University of Michigan, USA). | ||
\item Phani Motamarri (University of Michigan, USA). | ||
\item Shiva Rudraraju (University of Wisconsin Madison, USA). | ||
\end{itemize} | ||
|
||
\paragraph{Mentors} | ||
\begin{itemize} | ||
\item Vikram Gavini (University of Michigan, USA). | ||
\end{itemize} | ||
|
||
\subsection{Acknowledgments} | ||
The development of \dftfe{} has been funded ... | ||
|
||
|
||
|
||
\subsection{Referencing \dftfe{}} | ||
\label{sec:intro} | ||
\input{intro} | ||
|
||
\section{Overview of the formulation} | ||
\label{sec:intro} | ||
\input{formulation} | ||
|
||
\section{Installation} | ||
\label{sec:installation} | ||
\input{installation} | ||
|
||
\section{Running \dftfe} | ||
\label{sec:run} | ||
\input{rundftfe} | ||
|
||
\section{Contributing to \dftfe{}'s development} | ||
|
||
\label{sec:contributing} | ||
\input{contributing} | ||
|
||
|
||
\section{Future plans for \dftfe} | ||
\label{sec:future} | ||
|
||
\input{futurePlans} | ||
|
||
|
||
|
||
\section{Finding answers to more questions} | ||
\label{sec:questions-and-answers} | ||
If you have questions that go beyond this manual, there are a number of | ||
resources: | ||
\begin{itemize} | ||
\item For questions about the source code of \dftfe{}, portability, installation, | ||
etc., use the \dftfe{} development mailing list at | ||
\url{[email protected]}. | ||
|
||
\item \dftfe{} is primarily based on the deal.II library (the dependency | ||
on PETSc, SLEPc, and p4est are primarily through deal.II, and not directly | ||
visible in the \dftfe{} source code). If you have particular questions | ||
about deal.II, contact | ||
the mailing lists described at \url{https://www.dealii.org/mail.html}. | ||
|
||
\item If you have specific questions about \dftfe{} that are not suitable | ||
for public and archived mailing lists, you can contact the | ||
primary developers and mentors: | ||
\begin{itemize} | ||
\item Phani Motamarri: \url{[email protected]}. | ||
\item Sambit Das: \url{[email protected]}. | ||
\item Vikram Gavini: \url{[email protected]} (Mentor). | ||
\end{itemize} | ||
\end{itemize} | ||
\input{contacts} | ||
|
||
|
||
\appendix | ||
|
@@ -311,6 +240,6 @@ \section{Run-time input parameters} | |
\label{sec:runtime-parameter-index-full} | ||
} | ||
\printindex[prmindexfull] | ||
\end{itemize} | ||
\end{itemize}%Added this line as a temporary latex compilation error fix due to incorrect parameters.tex | ||
|
||
\end{document} |
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Instructions on how to run \dftfe{} go here |