diff --git a/Data/RSDFT-CIPSI.org b/Data/RSDFT-CIPSI.org index 6c6544c..ef981bf 100644 --- a/Data/RSDFT-CIPSI.org +++ b/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 diff --git a/Manuscript/g2-dmc.pdf b/Manuscript/g2-dmc.pdf index 9066b36..e761eb7 100644 Binary files a/Manuscript/g2-dmc.pdf and b/Manuscript/g2-dmc.pdf differ diff --git a/Manuscript/g2-ndet.pdf b/Manuscript/g2-ndet.pdf index 46027ad..74353b4 100644 Binary files a/Manuscript/g2-ndet.pdf and b/Manuscript/g2-ndet.pdf differ diff --git a/Manuscript/rsdft-cipsi-qmc.tex b/Manuscript/rsdft-cipsi-qmc.tex index a4f0566..ad7ada9 100644 --- a/Manuscript/rsdft-cipsi-qmc.tex +++ b/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