Merge pull request #226 from YaphetS-jx/dev

ChangeLog

@@ -3,6 +3,16 @@
 -Name
 -changes
 
+--------------
+September 30, 2024
+Name: Xin Jing
+Changes: (All files)
+1. Release kronecker product solver and latest exact exchange
+2. Release latest SQ method, including exact exchange 
+3. Release OFDFT 
+4. Add reading intial density features
+5. update documentations and test suite
+
 --------------
 September 18, 2024
 Name: Lucas Timmerman

doc/.LaTeX/Introduction.tex

@@ -311,13 +311,14 @@
  \hyperlink{MAXIT_FOCK}{\texttt{MAXIT\_FOCK}} $\vert$ 
  \hyperlink{MINIT_FOCK}{\texttt{MINIT\_FOCK}} $\vert$ 
  \hyperlink{TOL_SCF_INIT}{\texttt{TOL\_SCF\_INIT}} $\vert$ 
- \hyperlink{ACE_FLAG}{\texttt{ACE\_FLAG}} $\vert$ 
+ \hyperlink{EXX_ACC}{\texttt{EXX\_ACC}} $\vert$ 
  \hyperlink{EXX_METHOD}{\texttt{EXX\_METHOD}} $\vert$ 
  \hyperlink{EXX_MEM}{\texttt{EXX\_MEM}} $\vert$ 
  \hyperlink{EXX_FRAC}{\texttt{EXX\_FRAC}} $\vert$ 
  \hyperlink{EXX_ACE_VALENCE_STATES}{\texttt{EXX\_ACE\_VALENCE\_STATES}} $\vert$ 
  \hyperlink{EXX_DOWNSAMPLING}{\texttt{EXX\_DOWNSAMPLING}} $\vert$ 
- \hyperlink{EXX_DIVERGENCE}{\texttt{EXX\_DIVERGENCE}}
+ \hyperlink{EXX_DIVERGENCE}{\texttt{EXX\_DIVERGENCE}} $\vert$ 
+ \hyperlink{READ_INIT_DENS}{\texttt{READ\_INIT\_DENS}} 
  \end{block}
 
  \vspace{-2mm}
@@ -412,5 +413,9 @@
  \hyperlink{EIG_PARAL_MAXNP}{\texttt{EIG\_PARAL\_MAXNP}}
  \end{block}
 
+ \begin{block}{Orbital Free DFT}
+ \hyperlink{OFDFT_FLAG}{\texttt{OFDFT\_FLAG}} $\vert$ \hyperlink{TOL_OFDFT}{\texttt{TOL\_OFDFT}} $\vert$ \hyperlink{OFDFT_LAMBDA}{\texttt{OFDFT\_LAMBDA}}
+ \end{block}
+
  \end{frame}
 

doc/.LaTeX/Manual.tex

@@ -100,6 +100,6 @@
 \include{BandStructure}
 \include{Print}
 \include{Paral}
-\include{SQ}
+\include{OFDFT}
 
 \end{document}

doc/.LaTeX/OFDFT.tex

@@ -0,0 +1,121 @@
+
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+\begin{frame}[allowframebreaks,c]{} \label{OFDFT}
+
+\begin{center}
+\Huge \textbf{Orbital Free DFT}
+\end{center}
+
+\end{frame}
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+\begin{frame}[allowframebreaks]{\textbf{Comments}} \label{OFDFT_COMMENTS}
+The code will fail with the following options if OFDFT is activated and the related input options are listed.
+\begin{itemize}
+ \item Polarized calculation: \texttt{SPIN\_TYP}.
+ \item K-point calculation: \texttt{KPOINT\_GRID}, \texttt{KPOINT\_SHIFT}.
+ \item Dirichlet boundary condition in any direction: \texttt{BC}
+ \item Define number of states/orbitals: \texttt{NSTATES}
+ \item Define SCF related variables: \texttt{TOL\_SCF, CHEB\_DEGREE}
+ \item CS and SQ3 method: \texttt{CS\_FLAG, SQ3\_FLAG}
+ \item Hybrid functionals: \texttt{EXCHANGE\_CORRELATION}
+ \item Stress and pressure calculation: \texttt{CALC\_STRESS, CALC\_PRES}
+ \item Print eigenvalues into file: \texttt{PRINT\_EIGEN}
+\end{itemize}
+
+\end{frame}
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+\begin{frame}[allowframebreaks]{\texttt{OFDFT\_FLAG}} \label{OFDFT_FLAG}
+\vspace*{-12pt}
+\begin{columns}
+\column{0.4\linewidth}
+\begin{block}{Type}
+Integer
+\end{block}
+
+\begin{block}{Default}
+0
+\end{block}
+
+\column{0.4\linewidth}
+\begin{block}{Unit}
+No unit
+\end{block}
+
+\begin{block}{Example}
+\texttt{OFDFT\_FLAG}: 1
+\end{block}
+\end{columns}
+
+\begin{block}{Description}
+Flag for Orbital-free DFT calculation.
+\end{block}
+
+\end{frame}
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+
+
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+\begin{frame}[allowframebreaks]{\texttt{TOL\_OFDFT}} \label{TOL_OFDFT}
+\vspace*{-12pt}
+\begin{columns}
+\column{0.4\linewidth}
+\begin{block}{Type}
+Double
+\end{block}
+
+\begin{block}{Default}
+$10^{-3}$
+\end{block}
+
+\column{0.45\linewidth}
+\begin{block}{Unit}
+No unit
+\end{block}
+
+\begin{block}{Example}
+\texttt{TOL\_OFDFT}: 1E-6
+\end{block}
+\end{columns}
+
+\begin{block}{Description}
+The tolerance on the normalized residual (l2-norm of residual/sqrt(N), N is number of nodes) for convergence of NLCG. 
+\end{block}
+
+\end{frame}
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+\begin{frame}[allowframebreaks]{\texttt{OFDFT\_LAMBDA}} \label{OFDFT_LAMBDA}
+\vspace*{-12pt}
+\begin{columns}
+\column{0.4\linewidth}
+\begin{block}{Type}
+Double
+\end{block}
+
+\begin{block}{Default}
+0.2
+\end{block}
+
+\column{0.45\linewidth}
+\begin{block}{Unit}
+No unit
+\end{block}
+
+\begin{block}{Example}
+\texttt{OFDFT\_LAMBDA}: 0.3
+\end{block}
+\end{columns}
+
+\begin{block}{Description}
+The coefficient in front of Laplacian operator is -lambda/2. 
+\end{block}
+
+\end{frame}
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%