Figure-star

Data/RSDFT-CIPSI.org

@@ -6824,14 +6824,14 @@ p <- p + scale_colour_discrete(name = TeX("$\\mu$"), breaks = breaks,
                               labels = labels)
 #p <- p + scale_color_brewer(palette = "Paired")
 p <- p + scale_x_continuous(name=TeX("$r_{O-H}$ (bohr)"))
-p <- p + scale_y_continuous(name = "Integrated on-top pair density (a.u.)")
+p <- p + scale_y_continuous(name = "On-top pair density (a.u.)")
 p <- p + theme(text = element_text(size = 20, family="Times"), legend.position=c(.85,.75), legend.text.align = 0)
 p
 
    #+end_src
 
    #+RESULTS:
-   [[file:/tmp/babel-eZHQur/figurey8Ummd.png]]
+   [[file:/tmp/babel-eZHQur/figureWPqghB.png]]
 
    #+begin_src R :results output :session *R* :exports both
 pdf("../Manuscript/on-top-mu.pdf", family="Times", width=8, height=5)
@@ -7173,9 +7173,9 @@ aggregate(ae.diff~Mu, na.omit(data), mad)
    : 4 1.00 5.417523
    : 5 2.00 5.977186
    : 6 5.00 6.176869
-   : 7  inf 7.380395
+   : 7  inf 7.631149
 
-   #+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 375 :session *R* 
+   #+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 1200 :height 375 :session *R* 
 data <- subset(raw_data, (Method == "DMC" & AtomizationEnergy != 0.))
 fill <- "#4271AE"
 line <- "#1F3552"
@@ -7201,10 +7201,10 @@ p
    #+end_src
 
    #+RESULTS:
-   [[file:/tmp/babel-sCda1y/figureZosjLX.png]]
+   [[file:/tmp/babel-eZHQur/figureXcyXmu.png]]
 
    #+begin_src R :results output :session *R* :exports both
-pdf("../Manuscript/g2-dmc.pdf", family="Times", width=8, height=5)
+pdf("../Manuscript/g2-dmc.pdf", family="Times", width=16, height=5)
 p
 dev.off()
    #+end_src
@@ -7215,7 +7215,7 @@ dev.off()
    :   2
 
 ** Figure Ndet DZ TZ QZ
-   #+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 375 :session *R* 
+   #+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 1200 :height 375 :session *R* 
 data <- subset(raw_data, (Method == "DMC" & AtomizationEnergy != 0. & Mu != "opt"))
 fill <- "#4271AE"
 line <- "#1F3552"
@@ -7236,7 +7236,6 @@ p <- p + scale_y_continuous(name = TeX("Number of determinants"),  trans = "log1
 p <- p + scale_colour_discrete(name = expression(mu), 
                                labels = labels)
 p <- p + geom_boxplot(varwidth=FALSE,alpha = 1, outlier.shape = 3)
-#p <- p + geom_jitter(position=position_dodge(1.), size=0.5, alpha=0.1, show.legend=FALSE)
 p <- p + geom_point(position = position_dodge(.75), alpha=.2, size=3, stroke=0)
 p <- p + theme(text = element_text(size = 20, family="Times"))
 p
@@ -7244,10 +7243,10 @@ p
    #+end_src
 
    #+RESULTS:
-   [[file:/tmp/babel-eZHQur/figureR4vsB9.png]]
+   [[file:/tmp/babel-eZHQur/figureS69edW.png]]
 
    #+begin_src R :results output :session *R* :exports both
-pdf("../Manuscript/g2-ndet.pdf", family="Times", width=8, height=5)
+pdf("../Manuscript/g2-ndet.pdf", family="Times", width=16, height=5)
 p
 dev.off()
    #+end_src
@@ -7258,8 +7257,8 @@ dev.off()
    : 1: Removed 2 rows containing non-finite values (stat_boxplot). 
    : 2: Removed 2 rows containing missing values (geom_point).
    : 
-   : null device 
-   :           1
+   : png 
+   :   2
 
    
 

Manuscript/rsdft-cipsi-qmc.tex

@@ -973,9 +973,9 @@ extrapolated FCI energies. The same comment applies to
 $\mu=0.5$~bohr$^{-1}$ with the quadruple-zeta basis set.
 
 
-\begin{figure}
+\begin{figure*}
   \centering
-  \includegraphics[width=\columnwidth]{g2-dmc.pdf}
+  \includegraphics[width=\textwidth]{g2-dmc.pdf}
   \caption{Errors in the FN-DMC atomization energies with the different
     trial wave functions. Each dot corresponds to an atomization
     energy.
@@ -983,7 +983,7 @@ $\mu=0.5$~bohr$^{-1}$ with the quadruple-zeta basis set.
     the line in the box represents the median. The outliers are shown
     with a cross.}
   \label{fig:g2-dmc}
-\end{figure}
+\end{figure*}
 
 Searching for the optimal value of $\mu$ may be too costly, so we have
 computed the MAD, MSE and RMSD for fixed values of $\mu$. The results
@@ -997,16 +997,16 @@ $\mu$. Although the FN-DMC energies are higher, the numbers show that
 they are more consistent from one system to another, giving improved
 cancellations of errors.
 
-\begin{figure}
+\begin{figure*}
   \centering
-  \includegraphics[width=\columnwidth]{g2-ndet.pdf}
+  \includegraphics[width=\textwidth]{g2-ndet.pdf}
   \caption{Number of determinants in the different trial wave
     functions. Each dot corresponds to an atomization energy.
     The boxes contain the data between first and third quartiles, and
     the line in the box represents the median. The outliers are shown
     with a cross.}
   \label{fig:g2-ndet}
-\end{figure}
+\end{figure*}
 
 
 The number of determinants in the trial wave functions are shown in