From 4d99276b339af2e9a1522afcaaefc5b9217a8425 Mon Sep 17 00:00:00 2001
From: eginer <giner.emmanuel@gmail.com>
Date: Tue, 14 Jan 2020 18:13:13 +0100
Subject: [PATCH] pouet pouet

---
 Manuscript/F2_dz_PBE_on_top_den_vs_exact.eps  | 620 ----------------
 Manuscript/F2_tz_PBE_on_top_den_vs_exact.eps  | 621 -----------------
 ...E_on_top_den_vs_exact-eps-converted-to.pdf | Bin 11464 -> 0 bytes
 Manuscript/N2_dz_PBE_on_top_den_vs_exact.eps  | 650 -----------------
 ...en_vs_exact_truncated-eps-converted-to.pdf | Bin 11714 -> 0 bytes
 ...2_dz_PBE_on_top_den_vs_exact_truncated.eps | 659 ------------------
 ...E_on_top_den_vs_exact-eps-converted-to.pdf | Bin 11493 -> 0 bytes
 Manuscript/N2_tz_PBE_on_top_den_vs_exact.eps  | 654 -----------------
 ...en_vs_exact_truncated-eps-converted-to.pdf | Bin 11686 -> 0 bytes
 ...2_tz_PBE_on_top_den_vs_exact_truncated.eps | 658 -----------------
 Manuscript/srDFT_SC.tex                       |  14 +-
 new/O2_avdz/plots/plot.sh                     |  12 +-
 new/O2_avdz/plots/pouet.gp                    |   4 +-
 new/O2_avtz/data/data_DFT_avtz                |  18 +-
 14 files changed, 24 insertions(+), 3886 deletions(-)
 delete mode 100644 Manuscript/F2_dz_PBE_on_top_den_vs_exact.eps
 delete mode 100644 Manuscript/F2_tz_PBE_on_top_den_vs_exact.eps
 delete mode 100644 Manuscript/N2_dz_PBE_on_top_den_vs_exact-eps-converted-to.pdf
 delete mode 100644 Manuscript/N2_dz_PBE_on_top_den_vs_exact.eps
 delete mode 100644 Manuscript/N2_dz_PBE_on_top_den_vs_exact_truncated-eps-converted-to.pdf
 delete mode 100644 Manuscript/N2_dz_PBE_on_top_den_vs_exact_truncated.eps
 delete mode 100644 Manuscript/N2_tz_PBE_on_top_den_vs_exact-eps-converted-to.pdf
 delete mode 100644 Manuscript/N2_tz_PBE_on_top_den_vs_exact.eps
 delete mode 100644 Manuscript/N2_tz_PBE_on_top_den_vs_exact_truncated-eps-converted-to.pdf
 delete mode 100644 Manuscript/N2_tz_PBE_on_top_den_vs_exact_truncated.eps

diff --git a/Manuscript/F2_dz_PBE_on_top_den_vs_exact.eps b/Manuscript/F2_dz_PBE_on_top_den_vs_exact.eps
deleted file mode 100644
index 4cb85ab..0000000
--- a/Manuscript/F2_dz_PBE_on_top_den_vs_exact.eps
+++ /dev/null
@@ -1,620 +0,0 @@
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-} bind def
-/cairo_selectfont { cairo_font_matrix aload pop pop pop 0 0 6 array astore
-    cairo_font exch selectfont cairo_point_x cairo_point_y moveto } bind def
-/Tf { pop /cairo_font exch def /cairo_font_matrix where
-      { pop cairo_selectfont } if } bind def
-/Td { matrix translate cairo_font_matrix matrix concatmatrix dup
-      /cairo_font_matrix exch def dup 4 get exch 5 get cairo_store_point
-      /cairo_font where { pop cairo_selectfont } if } bind def
-/Tm { 2 copy 8 2 roll 6 array astore /cairo_font_matrix exch def
-      cairo_store_point /cairo_font where { pop cairo_selectfont } if } bind def
-/g { setgray } bind def
-/rg { setrgbcolor } bind def
-/d1 { setcachedevice } bind def
-%%EndProlog
-%%BeginSetup
-%%BeginResource: font DejaVuSans
-11 dict begin
-/FontType 42 def
-/FontName /DejaVuSans def
-/PaintType 0 def
-/FontMatrix [ 1 0 0 1 0 0 ] def
-/FontBBox [ 0 0 0 0 ] def
-/Encoding 256 array def
-0 1 255 { Encoding exch /.notdef put } for
-Encoding 32 /space put
-Encoding 43 /plus put
-Encoding 45 /hyphen put
-Encoding 46 /period put
-Encoding 47 /slash put
-Encoding 48 /zero put
-Encoding 49 /one put
-Encoding 50 /two put
-Encoding 51 /three put
-Encoding 52 /four put
-Encoding 53 /five put
-Encoding 54 /six put
-Encoding 56 /eight put
-Encoding 66 /B put
-Encoding 67 /C put
-Encoding 69 /E put
-Encoding 70 /F put
-Encoding 73 /I put
-Encoding 80 /P put
-Encoding 97 /a put
-Encoding 99 /c put
-Encoding 100 /d put
-Encoding 101 /e put
-Encoding 105 /i put
-Encoding 108 /l put
-Encoding 110 /n put
-Encoding 111 /o put
-Encoding 112 /p put
-Encoding 115 /s put
-Encoding 116 /t put
-Encoding 120 /x put
-Encoding 121 /y put
-Encoding 122 /z put
-/CharStrings 34 dict dup begin
-/.notdef 0 def
-/hyphen 1 def
-/zero 2 def
-/period 3 def
-/eight 4 def
-/six 5 def
-/four 6 def
-/two 7 def
-/space 8 def
-/one 9 def
-/five 10 def
-/three 11 def
-/F 12 def
-/C 13 def
-/I 14 def
-/t 15 def
-/z 16 def
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-/E 20 def
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-/c 32 def
-/l 33 def
-end readonly def
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diff --git a/Manuscript/N2_tz_PBE_on_top_den_vs_exact-eps-converted-to.pdf b/Manuscript/N2_tz_PBE_on_top_den_vs_exact-eps-converted-to.pdf
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diff --git a/Manuscript/N2_tz_PBE_on_top_den_vs_exact_truncated-eps-converted-to.pdf b/Manuscript/N2_tz_PBE_on_top_den_vs_exact_truncated-eps-converted-to.pdf
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diff --git a/Manuscript/srDFT_SC.tex b/Manuscript/srDFT_SC.tex
index 770a712..00a7fc8 100644
--- a/Manuscript/srDFT_SC.tex
+++ b/Manuscript/srDFT_SC.tex
@@ -636,7 +636,7 @@ The performance of each of these four functionals is tested in the following.
         \includegraphics[width=0.45\linewidth]{data/H10/DFT_vqzE_relat.pdf}
         \includegraphics[width=0.45\linewidth]{data/H10/DFT_vqzE_relat_zoom.pdf}
         \caption{
-        Potential energy curves of the H$_{10}$ chain with equally-spaced atoms calculated with MRCI+Q and basis-set corrected MRCI+Q using the cc-pVDZ (top), cc-pVTZ (middle), and cc-pVQZ (bottom) basis sets. 
+        Potential energy curves of the H$_{10}$ chain with equally-spaced atoms calculated with MRCI+Q and basis-set corrected MRCI+Q using the cc-pVDZ (top, labelled vdz), cc-pVTZ (middle, labelled vtz), and cc-pVQZ (bottom, labelled vqz) basis sets. 
         The MRCI+Q energies and the estimated exact energies have been extracted from Ref.~\onlinecite{h10_prx}.
         \label{fig:H10}}
 \end{figure*}
@@ -684,7 +684,7 @@ The performance of each of these four functionals is tested in the following.
 \hline                                                                                                                 
 \ce{F2} & aug-cc-pVDZ          &   49.6  [12.6]          &    54.8  [7.4]      &   54.9  [7.3]       &     54.8  [7.4]             \\
         & aug-cc-pVTZ          &   59.3  [2.9]           &    61.2  [1.0]      &   61.5  [0.7]       &     61.5  [0.7]             \\[0.1cm]
-        & aug-cc-pVQZ          &   60.1  [\titou{???}]           &    61.0  [1.2]      &   61.3  [0.9]       &     61.3  [0.9]             \\[0.1cm]
+        & aug-cc-pVQZ          &   60.1  [2.1]           &    61.0  [1.2]      &   61.3  [0.9]       &     61.3  [0.9]             \\[0.1cm]
 \hline                                                                                                                 
     		&         		& \tabc{CEEIS\fnm[3]}                    &   \tabc{CEEIS\fnm[3]+$\pbeuegXi$}   &   \tabc{CEEIS\fnm[3]+$\pbeontXi$}   &     \tabc{CEEIS\fnm[3]+$\pbeontns$}\\
 \hline                                                                                                                 
@@ -748,7 +748,7 @@ Finally, the reader would have noticed that we did not report the performance of
         \includegraphics[width=0.45\linewidth]{data/N2/DFT_avtzE_relat.pdf}
         \includegraphics[width=0.45\linewidth]{data/N2/DFT_avtzE_relat_zoom.pdf}
         \caption{
-        Potential energy curves of the \ce{N2} molecule calculated with exFCI and basis-set corrected exFCI using the aug-cc-pVDZ (top) and aug-cc-pVTZ (bottom) basis sets. The estimated exact energies are  based on fit of experimental data and obtained from Ref.~\onlinecite{LieCle-JCP-74a}.
+        Potential energy curves of the \ce{N2} molecule calculated with exFCI and basis-set corrected exFCI using the aug-cc-pVDZ (top, labelled avdz) and aug-cc-pVTZ (bottom, labelled avtz) basis sets. The estimated exact energies are  based on fit of experimental data and obtained from Ref.~\onlinecite{LieCle-JCP-74a}.
         \label{fig:N2}}
 \end{figure*}
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
@@ -757,10 +757,10 @@ Finally, the reader would have noticed that we did not report the performance of
 \begin{figure*}
         \includegraphics[width=0.45\linewidth]{data/O2/DFT_avdzE_relat.pdf}
         \includegraphics[width=0.45\linewidth]{data/O2/DFT_avdzE_relat_zoom.pdf}
-%        \includegraphics[width=0.45\linewidth]{data/O2/DFT_avtzE_relat.pdf}
-%        \includegraphics[width=0.45\linewidth]{data/O2/DFT_avtzE_relat_zoom.pdf}
+        \includegraphics[width=0.45\linewidth]{data/O2/DFT_avtzE_relat.pdf}
+        \includegraphics[width=0.45\linewidth]{data/O2/DFT_avtzE_relat_zoom.pdf}
         \caption{
-        Potential energy curves of the \ce{O2} molecule calculated with exFCI and basis-set corrected exFCI using the aug-cc-pVDZ (top) and \titou{aug-cc-pVTZ (bottom)} basis sets. The estimated exact energies are  based on fit of experimental data and obtained from Ref.~\onlinecite{LieCle-JCP-74a}.
+        Potential energy curves of the \ce{O2} molecule calculated with exFCI and basis-set corrected exFCI using the aug-cc-pVDZ (top, labelled avdz) and aug-cc-pVTZ (bottom, labelled avtz) basis sets. The estimated exact energies are  based on fit of experimental data and obtained from Ref.~\onlinecite{LieCle-JCP-74a}.
         \label{fig:O2}}
 \end{figure*}
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
@@ -786,7 +786,7 @@ Finally, the reader would have noticed that we did not report the performance of
         \includegraphics[width=0.45\linewidth]{data/F2/DFT_avtzE_relat.pdf}
         \includegraphics[width=0.45\linewidth]{data/F2/DFT_avtzE_relat_zoom.pdf}
         \caption{
-        Potential energy curves of the \ce{F2} molecule calculated with exFCI and basis-set corrected CEEIS$^1$ using the aug-cc-pVDZ (top), aug-cc-pVTZ (bottom) basis sets. 
+        Potential energy curves of the \ce{F2} molecule calculated with exFCI and basis-set corrected exFCI  using the aug-cc-pVDZ (top, labelled avdz), aug-cc-pVTZ (bottom, labelled avtz) basis sets. 
         The estimated exact energies are based on a fit of the valence-only extrapolated CEEIS data extracted from Ref.~\onlinecite{BytNagGorRue-JCP-07}.
         \label{fig:F2}}
 \end{figure*}
diff --git a/new/O2_avdz/plots/plot.sh b/new/O2_avdz/plots/plot.sh
index 1fd8503..39c3cd1 100755
--- a/new/O2_avdz/plots/plot.sh
+++ b/new/O2_avdz/plots/plot.sh
@@ -19,8 +19,8 @@ set key spacing "1,8"
 plot   '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}/$BASIS"
 replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+SU-PBE-OT/$BASIS" 
 replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact" 
-set terminal eps enhanced linewidth 6
-set output "${OUT}.eps"
+set terminal pdf enhanced linewidth 4
+set output "${OUT}.pdf"
 replot
 
 EOF
@@ -38,8 +38,8 @@ replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 p
 replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1  title "${WF}+PBE-OT/$BASIS" 
 replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1  title "${WF}+SU-PBE-OT/$BASIS" 
 replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1  title "Exact" 
-set terminal eps enhanced linewidth 6
-set output "${OUT}.eps"
+set terminal pdf enhanced linewidth 4
+set output "${OUT}.pdf"
 replot
 
 EOF
@@ -64,8 +64,8 @@ plot   '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2
 replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8  ps 1  title "${WF}+PBEot{/Symbol z}/$BASIS" 
 replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4  ps 1  title "${WF}+PBEot/$BASIS" 
 replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9  ps 1  title "${WF}+PBE/$BASIS" 
-set terminal eps enhanced linewidth 6
-set output "${OUT}.eps"
+set terminal pdf enhanced linewidth 4
+set output "${OUT}.pdf"
 replot
 
 EOF
diff --git a/new/O2_avdz/plots/pouet.gp b/new/O2_avdz/plots/pouet.gp
index f9b9179..130e0a2 100644
--- a/new/O2_avdz/plots/pouet.gp
+++ b/new/O2_avdz/plots/pouet.gp
@@ -9,7 +9,7 @@ plot   'data_DFT_avdzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1
 replot 'data_DFT_avdzE_error' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8  ps 1  title "FCI+PBEot{/Symbol z}/avdz" 
 replot 'data_DFT_avdzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4  ps 1  title "FCI+PBEot/avdz" 
 replot 'data_DFT_avdzE_error' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9  ps 1  title "FCI+PBE/avdz" 
-set terminal eps enhanced linewidth 6
-set output "DFT_avdzE_error.eps"
+set terminal pdf enhanced linewidth 4
+set output "DFT_avdzE_error.pdf"
 replot
 
diff --git a/new/O2_avtz/data/data_DFT_avtz b/new/O2_avtz/data/data_DFT_avtz
index 03cbf24..254c07f 100644
--- a/new/O2_avtz/data/data_DFT_avtz
+++ b/new/O2_avtz/data/data_DFT_avtz
@@ -1,10 +1,10 @@
 #     FCI             PBE           PBEot 
-1.95   -150.06963414
-2.10   -150.12303107
-2.2816 -150.14208721
-2.40   -150.13989970
-2.60   -150.12002711
-3.00   -150.06398251
-4.00   -149.96272858
-5.00   -149.88630151
-10.00  -149.95859616
+1.95 -150.06963414 -0.0514036781 -0.0580919429 -0.0581323214
+2.10 -150.12303107 -0.0498191601 -0.0566199123 -0.0566634475
+2.2816 -150.14208721 -0.0483549667 -0.0552424714 -0.0552906635
+2.40 -150.13989970 -0.0476012736 -0.0545246645 -0.0545764508
+2.60 -150.12002711 -0.0465873654 -0.0535431346 -0.0536019959
+3.00 -150.06398251 -0.0451765580 -0.0521176567 -0.0521957399
+4.00 -149.96272858 -0.0430127968 -0.0494891491 -0.0496811854
+5.00 -149.95830463 -0.0427189078 -0.0490633428 -0.0492751134
+10.00 -149.9586663 -0.0424615784 -0.0485044322 -0.0487887242