Merge pull request #201 from shashikant193/master

ChangeLog

@@ -3,6 +3,11 @@
 -Name
 -changes
 
+--------------
+Oct 19, 2023
+Name: Shashikant Kumar
+Changes: (doc/)
+1. Updated the Manual in doc folder
 
 --------------
 Sep 27, 2023

doc/.LaTeX/Introduction.tex

@@ -9,6 +9,8 @@
     \item Spin polarized and unpolarized calculations.
     \item Spin-orbit coupling.
     \item Dispersion interactions through DFT-D3, vdW-DF1, and vdW-DF2.
+    \item Symmetry-adaption for cyclic and/or helical symmetries.
+    \item Linear-scaling Spectral Quadrature (SQ) method.
     \item Soft and transferable table of SPMS pseudopotentials.
   \end{itemize}
   % Additional details regarding the formulation and implementation of SPARC can be found in the accompanying paper. Please direct any questions and report any bugs to Prof.~Phanish Suryanarayana.
@@ -29,7 +31,9 @@
  	    \item \textbf{Abhiraj Sharma}: Code infrastructure, k-points, PBE, Stress, Non-orthogonal, Relaxation, NLCC \\   
  	    \item \textbf{Boqin Zhang}: vdW-DF, DFT-D3, meta-GGA (SCAN) \\  
  	    \item \textbf{Shashikant Kumar}: Testing framework, NLCC \\  
-            \item \textbf{Mostafa Faghih Shojaei}: SPMS table of pseudopotentials \\  
+            \item \textbf{Mostafa Faghih Shojaei}: SPMS table of pseudopotentials \\ 
+            \item \textbf{Swarnava Ghosh}: Preliminary development \\
+            \item \textbf{Deepa Phanish}: Initial development
  	\end{itemize}
     \item \textbf{John E. Pask} (co-PI)
     \item \textbf{Edmond Chow} (co-PI)
@@ -57,6 +61,13 @@
     \item Atomic forces: \url{https://doi.org/10.1016/j.cpc.2016.09.020}, \url{https://doi.org/10.1016/j.cpc.2017.02.019}
     \item Mixing: \url{https://doi.org/10.1016/j.cplett.2016.01.033}, \url{https://doi.org/10.1016/j.cplett.2015.06.029}, \url{https://doi.org/10.1016/j.cplett.2019.136983}
     \item SPMS pseudopotentials: \url{https://doi.org/10.1016/j.cpc.2022.108594}
+    \item Cyclic and/or helical symmetry:
+    \url{https://doi.org/10.1103/PhysRevB.103.035101},
+    \url{https://doi.org/10.1103/PhysRevB.100.125143}
+    \item O(N) Spectral Quadrature method:
+    \url{https://doi.org/10.1016/j.cpc.2015.11.005},
+    \url{https://doi.org/10.1016/j.cplett.2013.08.035},
+    \url{https://doi.org/10.1007/978-3-031-22340-2_12}
 \end{itemize}
 \end{frame}
 
@@ -65,17 +76,16 @@
   \begin{frame}[allowframebreaks]{\textbf{Acknowledgments}} \label{Acknowledgments}
 
   \begin{itemize}
-      \item \textbf{U.S. Department of Energy (DOE), Office of Science (SC): DE-SC0019410} \\
-      \item \textbf{U.S. Department of Energy (DOE), National Nuclear Security Administration (NNSA): Advanced Simulation and Computing (ASC) Program} \\
-      \vspace{10pt}
-      \begin{itemize}
-          \item Preliminary developments
-          \begin{itemize}
-              \item U.S. National Science Foundation: 1553212, 1663244, and 1333500
-          \end{itemize}
-      \end{itemize}
-
-
+      \item \textbf{U.S. Department of Energy (DOE), Office of Science (SC): DE-SC0023445, DE-SC0019410} \\
+
+       \item \textbf{U.S. Department of Energy (DOE), National Nuclear Security Administration (NNSA): Advanced Simulation and Computing (ASC) Program} \\
+
+        \item \textbf{U.S. Department of Energy (DOE), National Nuclear Security Administration (NNSA): DE-NA0004128 (highT feature)} \\
+
+        \item \textbf{U.S. National Science Foundation (NSF): 1553212 (cyclix feature)
+        } \\
+
+        \item \textbf{U.S. National Science Foundation (NSF): 1663244, and 1333500 (preliminary developments)} \\
   \end{itemize}
 
   \end{frame}
@@ -398,4 +408,4 @@
   \end{block}
 
   \end{frame}
-
+

doc/.LaTeX/cyclix/Introduction.tex

@@ -63,7 +63,8 @@
 
 \begin{frame}[allowframebreaks]{\textbf{Acknowledgements}} \label{Acknowledgements}
 \begin{itemize}
-    \item U.S. National Science Foundation: 1553212
+    \item \textbf{U.S. National Science Foundation (NSF): 1553212 
+        } \\
 \end{itemize}
 \end{frame}
 
@@ -92,3 +93,4 @@
 
 
 
+

doc/.LaTeX/cyclix/Manual_cyclix.tex

@@ -72,3 +72,4 @@
 
 
 \end{document}
+

doc/.LaTeX/highT/Introduction.tex

@@ -1,3 +1,55 @@
+ \begin{frame}[allowframebreaks]{\textbf{Contributors}} \label{Contributors}
+  %\begin{itemize}
+      %\item U.S. Department of Energy, Office of Science: DE-SC0019410
+      %\item U.S. National Science Foundation: 1333500 and 1553212
+  %\end{itemize}
+
+	\begin{itemize}
+	\item \textbf{Phanish Suryanarayana} (PI)
+	\begin{itemize}   
+        \item \textbf{Xin Jing}: Code infrastructure \\  
+% 	    \item \textbf{Boqin Zhang}: vdW-DF, DFT-D3, meta-GGA (SCAN) \\  
+% 	    \item \textbf{Shashikant Kumar}: Testing framework, NLCC \\  
+%            \item \textbf{Mostafa Faghih Shojaei}: SPMS table of pseudopotentials \\  
+ 	\end{itemize}
+%    \item \textbf{John E. Pask} (co-PI)
+%    \item \textbf{Edmond Chow} (co-PI)
+%    \begin{itemize}
+%        \item \textbf{Hua Huang}: Subspace eigensolver, DP
+%        \item \textbf{Lucas Erlandson}: Subspace eigensolver, DP
+%    \end{itemize}
+%    \item \textbf{Andrew J. Medford} (co-PI)
+%    \begin{itemize}
+%        \item \textbf{Benjamin Comer}: Code testing, Initial testing framework
+%        \item \textbf{Sushree Jagriti Sahoo}: Code testing
+%    \end{itemize}
+ 	\end{itemize}
+
+\end{frame}
+
+
+\begin{frame}[allowframebreaks]{\textbf{Citation}} \label{Citation}
+If you publish work using/regarding SPARC-SQ, please cite the following articles, in addition to SPARC citations:
+\begin{itemize}
+    \item \url{https://doi.org/10.1016/j.cpc.2015.11.005},
+     \url{https://doi.org/10.1016/j.cplett.2013.08.035},
+    \url{https://doi.org/10.1007/978-3-031-22340-2_12}
+%    \item Non-orthogonal systems: \url{https://doi.org/10.1016/j.cplett.2018.04.018}
+%    \item Linear solvers: \url{https://doi.org/10.1016/j.cpc.2018.07.007},    \url{https://doi.org/10.1016/j.jcp.2015.11.018}
+%    \item Stress tensor/pressure: \url{https://doi.org/10.1063/1.5057355}
+%    \item Atomic forces: \url{https://doi.org/10.1016/j.cpc.2016.09.020}, \url{https://doi.org/10.1016/j.cpc.2017.02.019}
+%    \item Mixing: \url{https://doi.org/10.1016/j.cplett.2016.01.033}, \url{https://doi.org/10.1016/j.cplett.2015.06.029}, \url{https://doi.org/10.1016/j.cplett.2019.136983}
+%    \item SPMS pseudopotentials: \url{https://doi.org/10.1016/j.cpc.2022.108594}
+\end{itemize}
+\end{frame}
+
+\begin{frame}[allowframebreaks]{\textbf{Acknowledgements}} \label{Acknowledgements}
+\begin{itemize}
+    \item \textbf{U.S. Department of Energy (DOE), National Nuclear Security Administration (NNSA): DE-NA0004128 
+        } \\
+\end{itemize}
+\end{frame}
+
 
 \begin{frame}[allowframebreaks]{\textbf{Comments}} \label{Introduction}
 The code will fail with the following options and the related input options are listed.
@@ -24,3 +76,4 @@
 \end{block}
 
 \end{frame}
+

doc/.LaTeX/highT/Manual_highT.tex

@@ -1,11 +1,15 @@
 \documentclass[xcolor=dvipsnames,t]{beamer}
-%\usepackage[utf8]{inputenc}
+% \usepackage[utf8]{inputenc}
 \usepackage{verbatim} % for comment
 \usetheme{Madrid}
 \usecolortheme{seahorse}
 \usepackage{beamerouterthemesplit}
+\usepackage{array}
+\usepackage{algorithm}
+\usepackage{algpseudocode}
 \usepackage[T1]{fontenc}
 
+
 \setbeamerfont{institute}{size=\normalsize}
 
 \title[] {SPARC - SQ \\ {\normalsize Spectral Quadrature method} \\ {\small User guide}}
@@ -14,11 +18,13 @@
 
 \institute[]
 {
-Material Physics \& Mechanics Group \\
+Material Physics \& Mechanics Group, Georgia Tech \\
 PI: Phanish Suryanarayana \\
-Main Developers: Xin Jing, Abhiraj Sharma, Phanisri P. Pratapa\\
-Collaborators: J.E. Pask (LLNL)\\
-Georgia Institute of Technology
+\hyperlink{Contributors}{\texttt{Contributors}} \\
+\hyperlink{Citation}{\texttt{Citation}}\\
+\hyperlink{Acknowledgments}{\texttt{Acknowledgements}}\\
+%Collaborators: J.E. Pask (LLNL), A.J. Medford (GT), E. Chow (GT) \\
+%Georgia Institute of Technology
 }
 
 \date{}
@@ -48,13 +54,31 @@
     \end{beamercolorbox}}%
 }
 
+% \setbeamertemplate{headline} [split theme] 
+% {%
+% \begin{beamercolorbox}{section in head/foot}
+% \vskip2pt\insertnavigation{\paperwidth}\vskip2pt
+% \end{beamercolorbox}%
+% }
+
+% \defbeamertemplate*{footline}{split theme}
+% {%
+%   \leavevmode%
+%   \hbox{\begin{beamercolorbox}[wd=.5\paperwidth,ht=2.5ex,dp=1.125ex,leftskip=.3cm plus1fill,rightskip=.3cm]{section in head/foot}%
+%     \usebeamerfont{author in head/foot}\insertshortauthor
+%   \end{beamercolorbox}%
+%   \begin{beamercolorbox}[wd=.5\paperwidth,ht=2.5ex,dp=1.125ex,leftskip=.3cm,rightskip=.3cm plus1fil]{title in head/foot}%
+%     \usebeamerfont{title in head/foot}\insertshorttitle
+%   \end{beamercolorbox}}%
+%   \vskip0pt%
+% }
+
+
+
 \let\otp\titlepage
 \renewcommand{\titlepage}{\otp\addtocounter{framenumber}{-1}}
 
 
-%\includeonly{Introduction,Stress,MD,Optimization,Print}
-%\includeonly{Introduction}
-
 \begin{document}
 
 %\frame{\titlepage}
@@ -68,3 +92,4 @@
 
 
 \end{document}
+