Merge pull request #193 from YaphetS-jx/dev

release of non-collinear spin

ChangeLog

@@ -3,6 +3,21 @@
 -Name
 -changes
 
+--------------
+Sep 05, 2023
+Name: Xin Jing
+Changes: (all files)
+1. integrate spin and spinor wave function cases for eigen solver, xc, force, stress, etc
+2. clean and merge duplicate code
+3. update references with 1E-5 tolerance
+4. add implementation of noncollinear spin
+5. change rhoTrigger defualt number
+6. calculate and print magnetization of each atom
+7. fix default of Nstates
+8. add testsuites for noncollinear spin
+9. update documentation
+10. change functions for printing density and orbital
+
 --------------
 Aug 15, 2023
 Name: Boqin Zhang

doc/.LaTeX/Introduction.tex

@@ -241,6 +241,7 @@
   \hyperlink{CHEB_DEGREE}{\texttt{CHEB\_DEGREE}} $\vert$
   \hyperlink{CHEFSI_BOUND_FLAG}{\texttt{CHEFSI\_BOUND\_FLAG}} $\vert$
   \hyperlink{RHO_TRIGGER}{\texttt{RHO\_TRIGGER}} $\vert$
+  \hyperlink{NUM_CHEFSI}{\texttt{NUM\_CHEFSI}} $\vert$
   \hyperlink{MAXIT_SCF}{\texttt{MAXIT\_SCF}} $\vert$
   \hyperlink{MINIT_SCF}{\texttt{MINIT\_SCF}} $\vert$
   \hyperlink{TOL_SCF}{\texttt{TOL\_SCF}} $\vert$

doc/.LaTeX/SCF.tex

@@ -86,7 +86,7 @@
 \end{block}
 
 \begin{block}{Default}
-4
+4 or 6
 \end{block}
 
 \column{0.4\linewidth}
@@ -105,14 +105,48 @@
 
 \begin{block}{Remark}
 Values smaller than the default value of 4 can result in a significant increase in the number of SCF
-iterations. Larger values can sometimes reduce the number of SCF iterations. 
+iterations. Larger values can sometimes reduce the number of SCF iterations. For non-collinear spin calculation, default is 6 otherwise 4.
 \end{block}
 
 \end{frame}
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 
 
 
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+\begin{frame}[allowframebreaks]{\texttt{NUM\_CHEFSI}} \label{NUM_CHEFSI}
+\vspace*{-12pt}
+\begin{columns}
+\column{0.4\linewidth}
+\begin{block}{Type}
+Integer
+\end{block}
+
+\begin{block}{Default}
+1
+\end{block}
+
+\column{0.4\linewidth}
+\begin{block}{Unit}
+No unit
+\end{block}
+
+\begin{block}{Example}
+\texttt{NUM\_CHEFSI}: 2
+\end{block}
+\end{columns}
+
+\begin{block}{Description}
+The number of times ChefSI algorithm is repeated in SCF iteration except the first one, which is controlled by \texttt{RHO\_TRIGGER}.
+\end{block}
+
+\begin{block}{Remark}
+For non-collinear spin calculation, it might helped SCF convergence in some cases. 
+\end{block}
+
+\end{frame}
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
 
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 \begin{frame}[allowframebreaks]{\texttt{{MAXIT\_SCF}}} \label{MAXIT_SCF}

doc/.LaTeX/System.tex

@@ -369,11 +369,12 @@
 
 \begin{block}{Description}
 \texttt{SPIN\_TYP}: 0 performs spin unpolarized calculation. \\
-\texttt{SPIN\_TYP}: 1 performs unconstrained collinear spin-polarized calculation.   
+\texttt{SPIN\_TYP}: 1 performs unconstrained collinear spin-polarized calculation.  \\
+\texttt{SPIN\_TYP}: 1 performs unconstrained noncollinear spin-polarized calculation.   
 \end{block}
 
 \begin{block}{Remark}
-\texttt{SPIN\_TYP} can only take values 0 and 1.
+\texttt{SPIN\_TYP} can only take values 0, 1, 2. For collinear calculation, non-relativistic pseudopotential need to be used. For noncollinear calculation, fully relativistic pseudopotentiail need to be used. 
 \end{block}
 
 \end{frame}
@@ -1022,13 +1023,13 @@
 
 \begin{block}{Example}
 \texttt{SPIN: \\}
-1.0 \\
--1.0
+0 0 1.0 \\
+0 0 -1.0
 \end{block}
 \end{columns}
 
 \begin{block}{Description}
-Specifies the net initial spin on each atom for a spin-polarized calculation.
+Specifies the net initial spin on each atom for a spin-polarized calculation. If collinear spin used, user could use either 1 column of data for z-direction of each atom, or 3 columns of data with 0 on the first 2 columns (x,y-directions). For noncollinear spin, use need to use 3 columns of data for all directions. 
 \end{block}
 
 \end{frame}