From f0defbea7ef29de97076bf7a65c67e65213d70e5 Mon Sep 17 00:00:00 2001 From: Julien Toulouse Date: Mon, 27 Jan 2020 12:55:41 +0100 Subject: [PATCH 1/3] attemps to change the plots --- new/F2_avdz/plots/DFT_avdzE_relat.eps | 1728 +++++++++++++------- new/F2_avdz/plots/DFT_avdzE_relat_zoom.eps | 1121 ++++++------- new/F2_avdz/plots/plot.sh | 4 +- new/F2_avdz/plots/plot_relat.gp | 8 +- new/F2_avdz/plots/pouet.gp | 17 +- new/O2_avtz/plots/plot.sh | 45 +- 6 files changed, 1767 insertions(+), 1156 deletions(-) diff --git a/new/F2_avdz/plots/DFT_avdzE_relat.eps b/new/F2_avdz/plots/DFT_avdzE_relat.eps index 4aea7d4..26e5ef0 100644 --- a/new/F2_avdz/plots/DFT_avdzE_relat.eps +++ b/new/F2_avdz/plots/DFT_avdzE_relat.eps @@ -1,13 +1,12 @@ %!PS-Adobe-3.0 EPSF-3.0 -%%Creator: cairo 1.14.6 (http://cairographics.org) -%%CreationDate: Mon Jan 13 16:31:33 2020 -%%Pages: 1 +%%Creator: cairo 1.15.10 (http://cairographics.org) +%%CreationDate: Mon Jan 27 12:25:28 2020 +%%Pages: 3 %%DocumentData: Clean7Bit 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%%Trailer -end restore +end %%EOF diff --git a/new/F2_avdz/plots/plot.sh b/new/F2_avdz/plots/plot.sh index 9ee084c..77cf553 100755 --- a/new/F2_avdz/plots/plot.sh +++ b/new/F2_avdz/plots/plot.sh @@ -19,8 +19,8 @@ set ylabel "Atomization energy (hartree)" set key font ",15" set key spacing "1,8" -set terminal pdf -set output "${OUT}.pdf" +set terminal eps enhanced linewidth 6 +set output "${OUT}.eps" plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}/$BASIS2" replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+SU-PBE-OT/$BASIS2" replot '${FILE2}' using 1:2 smooth cspline notitle lt 7 , "" using 1:2 w p lt 7 ps 1 title "Exact" diff --git a/new/F2_avdz/plots/plot_relat.gp b/new/F2_avdz/plots/plot_relat.gp index a257298..4140150 100644 --- a/new/F2_avdz/plots/plot_relat.gp +++ b/new/F2_avdz/plots/plot_relat.gp @@ -1,8 +1,8 @@ set xrange [2.5:3.5] set key left -set xlabel "Inter nucleus distance (a.u.) " -set ylabel "Energy (Hartree)" +set xlabel "Internuclear distance (bohr) " +set ylabel "Atomization energy (hartree)" set key font ",15" set key spacing "1,8" @@ -11,7 +11,7 @@ replot 'E_relat_dft' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt replot 'E_relat_dft' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "FCI+PBE-OT/avdz" replot 'E_relat_dft' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "FCI+SU-PBE-OT/avdz" replot 'E_relat_exact' using 1:2 smooth cspline notitle lt 7 , "" using 1:2 w p lt 7 ps 1 title "Exact" -set terminal pdf enhanced linewidth 4 -set output "DFT_avdzE_relat_zoom.pdf" +set terminal eps enhanced linewidth 4 +set output "DFT_avdzE_relat_zoom.eps" replot diff --git a/new/F2_avdz/plots/pouet.gp b/new/F2_avdz/plots/pouet.gp index 5ce40d9..5adf1df 100644 --- a/new/F2_avdz/plots/pouet.gp +++ b/new/F2_avdz/plots/pouet.gp @@ -1,13 +1,14 @@ -set xrange [:7] +set xrange [:5] +set key bottom + set xlabel "Internuclear distance (bohr) " set ylabel "Atomization energy (hartree)" set key font ",15" set key spacing "1,8" -plot 'data_DFT_avdzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "FCI/avdz" -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" -replot + +set terminal eps enhanced linewidth 6 +set output "DFT_avdzE_relat.eps" +plot 'E_relat_dft' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "FCI/aug-cc-pVDZ" +replot 'E_relat_dft' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "FCI+SU-PBE-OT/aug-cc-pVDZ" +replot 'E_relat_exact' using 1:2 smooth cspline notitle lt 7 , "" using 1:2 w p lt 7 ps 1 title "Exact" diff --git a/new/O2_avtz/plots/plot.sh b/new/O2_avtz/plots/plot.sh index aaae2d9..3f4d90c 100755 --- a/new/O2_avtz/plots/plot.sh +++ b/new/O2_avtz/plots/plot.sh @@ -10,10 +10,15 @@ OUT=${METHOD}_${BASIS}E_${TYPE} cat << EOF > pouet.gp set xrange [1.8:4] set key bottom -plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "${WF}/$BASIS" -replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 0.5 title "${WF}+PBEot0{/Symbol z}/$BASIS" -replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 0.5 title "Exact" -set terminal eps enhanced linewidth 3 +set xlabel "Internuclear distance (bohr) " +set ylabel "Atomization energy (hartree)" +set key font ",15" +set key spacing "1,8" + +plot '${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 4 set output "${OUT}.eps" replot @@ -26,12 +31,17 @@ OUT=${METHOD}_${BASIS}E_${TYPE}_zoom cat << EOF > pouet.gp set xrange [2.:2.6] set key right -plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "${WF}/$BASIS" -replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 0.5 title "${WF}+PBE-UEG~{/Symbol z}{.8-}/$BASIS" -replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 0.5 title "${WF}+PBEot~{/Symbol z}{.8-}/$BASIS" -replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 0.5 title "${WF}+PBEot0{/Symbol z}/$BASIS" -replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 0.5 title "Exact" -set terminal eps enhanced linewidth 3 +set xlabel "Internuclear distance (bohr) " +set ylabel "Atomization energy (hartree)" +set key font ",15" +set key spacing "1,8" + +plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}/$BASIS" +replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "${WF}+PBE-UEG/$BASIS" +replot '${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 4 set output "${OUT}.eps" replot @@ -47,11 +57,16 @@ OUT=${METHOD}_${BASIS}E_${TYPE} #lt -1 cat << EOF > pouet.gp set xrange [:7] -plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "${WF}/$BASIS" -replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 0.5 title "${WF}+PBEot{/Symbol z}/$BASIS" -replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 0.5 title "${WF}+PBEot/$BASIS" -replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 0.5 title "${WF}+PBE/$BASIS" -set terminal eps enhanced linewidth 3 +set xlabel "Internuclear distance (bohr) " +set ylabel "Atomization energy (hartree)" +set key font ",15" +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 "${WF}+PBEot{/Symbol z}/$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 4 set output "${OUT}.eps" replot From 4be360fd60b98635e3d4a707922b5371225ea501 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 27 Jan 2020 14:08:14 +0100 Subject: [PATCH 2/3] Figures F2 O2 N2. H10 to do... --- new/C2_avdz/plots/DFT_avdzE_error.eps | Bin 41151 -> 15535 bytes new/C2_avdz/plots/DFT_avdzE_relat.eps | Bin 39265 -> 15237 bytes new/C2_avdz/plots/plot.sh | 48 +- new/C2_avdz/plots/pouet.gp | 28 +- new/F2_avdz/plots/DFT_avdzE_relat.eps | 1366 -------------------- new/F2_avdz/plots/DFT_avdzE_relat_zoom.eps | 846 ------------ new/F2_avdz/plots/plot.sh | 77 +- new/F2_avdz/plots/pouet.gp | 21 +- new/F2_avtz/plots/plot.sh | 78 +- new/F2_avtz/plots/pouet.gp | 20 +- new/N2_avdz/plots/plot.sh | 84 +- new/N2_avdz/plots/pouet.gp | 23 +- new/N2_avtz/plots/plot.sh | 83 +- new/N2_avtz/plots/pouet.gp | 23 +- new/O2_avdz/plots/plot.sh | 80 +- new/O2_avdz/plots/pouet.gp | 22 +- 16 files changed, 392 insertions(+), 2407 deletions(-) delete mode 100644 new/F2_avdz/plots/DFT_avdzE_relat.eps delete mode 100644 new/F2_avdz/plots/DFT_avdzE_relat_zoom.eps diff --git a/new/C2_avdz/plots/DFT_avdzE_error.eps b/new/C2_avdz/plots/DFT_avdzE_error.eps index 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" -set ylabel "Energy (Hartree)" -set key font ",15" -set key spacing "1,8" +set xlabel "Interatomic distance (a.u.) " +set ylabel "Energy (a.u.)" +set grid set key bottom + plot '${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}+PBEot0{/Symbol z}/$BASIS" replot '${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 "${OUT}.eps" + +set terminal pdfcairo \ + font "Times,14" \ + solid dashlength 1.0 linewidth 2. rounded \ + size 4.0in, 3.0in +set output "${OUT}.pdf" replot +quit + EOF gnuplot pouet.gp +exit 0 if [[ $METHOD == "DFT" ]]; then @@ -35,19 +45,21 @@ cat << EOF > pouet.gp set xrange [2.1 :3.0] set yrange [-0.235:-0.18] set key bottom +set format y "%.2f" +set format x "%.1f" -set xlabel "Inter atomic distance (a.u.) " + +set xlabel "Interatomic distance (a.u.) " set ylabel "Energy (Hartree)" -set key font ",15" -set key spacing "1,8" +set grid plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}/$BASIS" replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "${WF}+PBE-UEG~{/Symbol z}{.8-}/$BASIS" replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "${WF}+PBEot~{/Symbol z}{.8-}/$BASIS" replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+PBEot0{/Symbol z}/$BASIS" replot '${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 "${OUT}.eps" +set terminal pdf enhanced +set output "${OUT}.pdf" replot EOF @@ -63,18 +75,22 @@ OUT=${METHOD}_${BASIS}E_${TYPE} cat << EOF > pouet.gp set xrange [:7] -set xlabel "Inter atomic distance (a.u.) " +set xlabel "Interatomic distance (a.u.) " set ylabel "Energy (Hartree)" -set key font ",15" -set key spacing "1,8" +set grid plot '${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}+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\ + font "Times,14" \ + solid dashlength 1.0 linewidth 2. rounded \ + size 4.0in, 3.0in +set output "${OUT}.pdf" replot +quit EOF diff --git a/new/C2_avdz/plots/pouet.gp b/new/C2_avdz/plots/pouet.gp index 9981ada..58ff569 100644 --- a/new/C2_avdz/plots/pouet.gp +++ b/new/C2_avdz/plots/pouet.gp @@ -1,15 +1,21 @@ -set xrange [:7] +set xrange [:5] +set yrange [-0.25:0] +set format y "%.2f" +set format x "%.1f" -set xlabel "Inter atomic distance (a.u.) " -set ylabel "Energy (Hartree)" -set key font ",15" -set key spacing "1,8" +set xlabel "Interatomic distance (a.u.) " +set ylabel "Energy (a.u.)" +set grid -plot 'data_DFT_avdzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "FCI/avdz" -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 key bottom + +plot 'data_DFT_avdzE_relat' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "FCI/avdz" +replot 'data_DFT_avdzE_relat' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "FCI+PBEot0{/Symbol z}/avdz" +replot 'data_DFT_avdzE_relat' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact" + +set terminal pdfcairo font "Times,14" solid dashlength 1.0 linewidth 2. rounded size 4.0in, 3.0in +set output "DFT_avdzE_relat.pdf" replot +quit + diff --git a/new/F2_avdz/plots/DFT_avdzE_relat.eps b/new/F2_avdz/plots/DFT_avdzE_relat.eps deleted file mode 100644 index 26e5ef0..0000000 --- a/new/F2_avdz/plots/DFT_avdzE_relat.eps +++ /dev/null @@ -1,1366 +0,0 @@ -%!PS-Adobe-3.0 EPSF-3.0 -%%Creator: cairo 1.15.10 (http://cairographics.org) -%%CreationDate: Mon Jan 27 12:25:28 2020 -%%Pages: 3 -%%DocumentData: Clean7Bit -%%LanguageLevel: 2 -%%BoundingBox: 0 0 360 216 -%%EndComments -%%BeginProlog -50 dict begin -/q { gsave } bind def -/Q { grestore } bind def -/cm { 6 array astore concat } bind def -/w { setlinewidth } bind def -/J { setlinecap } bind def -/j { setlinejoin } bind def -/M { setmiterlimit } bind def -/d { setdash } bind def -/m { moveto } bind def -/l { lineto } bind def -/c { curveto } bind def -/h { closepath } bind def -/re { exch dup neg 3 1 roll 5 3 roll moveto 0 rlineto - 0 exch rlineto 0 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159.852 l 62 162.199 l 64.949 -164.352 l 67.898 166.301 l 70.852 168.051 l 73.801 169.648 l 76.75 171 l - 79.699 172.199 l 82.648 173.25 l 85.602 174.102 l 88.551 174.852 l 91.5 - 175.398 l 94.449 175.801 l 97.398 176.102 l 100.352 176.301 l 103.301 176.352 - l 106.25 176.301 l 109.199 176.102 l 112.148 175.852 l 115.102 175.5 l -118.051 175.051 l 121 174.5 l 123.949 173.852 l 126.898 173.102 l 129.852 - 172.25 l 132.801 171.352 l 135.75 170.398 l 138.699 169.352 l 141.648 168.199 - l 144.602 167 l 147.551 165.75 l 150.5 164.398 l 153.449 163 l 156.398 -161.551 l 159.352 160.051 l 162.301 158.5 l 165.25 156.852 l 168.199 155.199 - l 171.148 153.5 l 174.102 151.75 l 177.051 149.949 l 180 148.102 l 182.949 - 146.25 l 185.898 144.352 l 188.852 142.398 l 191.801 140.449 l 194.75 138.449 - l 197.699 136.398 l 200.602 134.352 l 203.551 132.301 l 206.5 130.199 l - 209.449 128.148 l 212.398 126 l 215.352 123.898 l 221.25 119.602 l 224.199 - 117.449 l 227.148 115.25 l 230.102 113.051 l 233.051 110.898 l 241.898 -104.301 l 244.852 102.051 l 247.801 99.852 l 250.75 97.648 l 256.648 93.25 - l 259.602 91 l 265.5 86.602 l 268.449 84.398 l 271.398 82.199 l 274.352 - 80.051 l 277.301 77.852 l 280.25 75.699 l 283.199 73.551 l 286.148 71.398 - l 289.102 69.25 l 292.051 67.148 l 295 65.051 l 297.949 62.949 l 300.898 - 60.898 l 303.852 58.852 l 306.801 56.801 l 312.699 52.801 l 315.648 50.852 - l 318.602 48.898 l 321.551 46.949 l 324.5 45.051 l 327.449 43.199 l 330.398 - 41.301 l 333.352 39.5 l 339.25 35.898 l 345.148 32.398 l S Q -0 g -BT -9.333008 0 0 -9.333008 139.419922 65.913086 Tm -/f-0-0 1 Tf -(Exact)Tj -ET -0.898039 0.117647 0.0627451 rg -76.602 169.551 m 76.602 173.551 70.602 173.551 70.602 169.551 c 70.602 -165.551 76.602 165.551 76.602 169.551 c f -q 1 0 0 1 0 0 cm -76.602 169.551 m 76.602 173.551 70.602 173.551 70.602 169.551 c 70.602 -165.551 76.602 165.551 76.602 169.551 c S Q -105.25 176.352 m 105.25 180.352 99.25 180.352 99.25 176.352 c 99.25 172.352 - 105.25 172.352 105.25 176.352 c f -q 1 0 0 1 0 0 cm -105.25 176.352 m 105.25 180.352 99.25 180.352 99.25 176.352 c 99.25 172.352 - 105.25 172.352 105.25 176.352 c S Q -153.852 164.199 m 153.852 168.199 147.852 168.199 147.852 164.199 c 147.852 - 160.199 153.852 160.199 153.852 164.199 c f -q 1 0 0 1 0 0 cm -153.852 164.199 m 153.852 168.199 147.852 168.199 147.852 164.199 c 147.852 - 160.199 153.852 160.199 153.852 164.199 c S Q -209.051 130.551 m 209.051 134.551 203.051 134.551 203.051 130.551 c 203.051 - 126.551 209.051 126.551 209.051 130.551 c f -q 1 0 0 1 0 0 cm -209.051 130.551 m 209.051 134.551 203.051 134.551 203.051 130.551 c 203.051 - 126.551 209.051 126.551 209.051 130.551 c S Q -319.398 50.352 m 319.398 54.352 313.398 54.352 313.398 50.352 c 313.398 - 46.352 319.398 46.352 319.398 50.352 c f -q 1 0 0 1 0 0 cm -319.398 50.352 m 319.398 54.352 313.398 54.352 313.398 50.352 c 313.398 - 46.352 319.398 46.352 319.398 50.352 c S Q -188.051 62.398 m 188.051 66.398 182.051 66.398 182.051 62.398 c 182.051 - 58.398 188.051 58.398 188.051 62.398 c f -q 1 0 0 1 0 0 cm -188.051 62.398 m 188.051 66.398 182.051 66.398 182.051 62.398 c 182.051 - 58.398 188.051 58.398 188.051 62.398 c S Q -0 g -q 1 0 0 1 0 0 cm -53.148 9.852 292 176.898 re S Q -Q Q -showpage -%%Trailer -end -%%EOF diff --git a/new/F2_avdz/plots/plot.sh b/new/F2_avdz/plots/plot.sh index 77cf553..785c534 100755 --- a/new/F2_avdz/plots/plot.sh +++ b/new/F2_avdz/plots/plot.sh @@ -13,17 +13,27 @@ OUT=${METHOD}_${BASIS}E_${TYPE} cat << EOF > pouet.gp set xrange [:5] set key bottom +set format y "%.3f" +set format x "%.1f" +set grid +set title "$BASIS2" -set xlabel "Internuclear distance (bohr) " +set xlabel "Internuclear distance (bohr)" set ylabel "Atomization energy (hartree)" -set key font ",15" -set key spacing "1,8" -set terminal eps enhanced linewidth 6 -set output "${OUT}.eps" -plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}/$BASIS2" -replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+SU-PBE-OT/$BASIS2" +plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}" +replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+SU-PBE-OT" replot '${FILE2}' using 1:2 smooth cspline notitle lt 7 , "" using 1:2 w p lt 7 ps 1 title "Exact" +replot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 notitle +replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle + +set terminal pdf enhanced\ + font "Times" \ + solid dashlength 1.0 linewidth 2. rounded \ + size 4.0in, 3.0in +set output "${OUT}.pdf" +replot + EOF @@ -33,22 +43,32 @@ if [[ $METHOD == "DFT" ]]; then OUT=${METHOD}_${BASIS}E_${TYPE}_zoom cat << EOF > pouet_relat.gp set xrange [2.5:3.5] -set key left +set key bottom right +set format y "%.3f" +set format x "%.1f" +set grid +set title "$BASIS2" -set xlabel "Internuclear distance (bohr) " +set xlabel "Internuclear distance (bohr)" set ylabel "Atomization energy (hartree)" -set key font ",15" -set key spacing "1,8" -plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}/$BASIS" -replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "${WF}+PBE-UEG/$BASIS" -replot '${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/$BASIS" +plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}" +replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "${WF}+PBE-UEG" +replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "${WF}+PBE-OT" +replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+SU-PBE-OT" replot '${FILE2}' using 1:2 smooth cspline notitle lt 7 , "" using 1:2 w p lt 7 ps 1 title "Exact" -set terminal eps enhanced linewidth 6 -set output "${OUT}.eps" +replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 notitle +replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 notitle +replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle + +set terminal pdf enhanced\ + font "Times" \ + solid dashlength 1.0 linewidth 2. rounded \ + size 4.0in, 3.0in +set output "${OUT}.pdf" replot + EOF fi @@ -64,16 +84,23 @@ cat << EOF > pouet.gp set xrange [:7] set xlabel "Internuclear distance (bohr) " set ylabel "Atomization energy (hartree)" -set key font ",15" -set key spacing "1,8" -plot '${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}+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 format y "%.3f" +set format x "%.1f" +set grid +set title "$BASIS2" +plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}" +replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+PBEot{/Symbol z}" +replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "${WF}+PBEot" +replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "${WF}+PBE" + +set terminal pdf enhanced\ + font "Times" \ + solid dashlength 1.0 linewidth 2. rounded \ + size 4.0in, 3.0in +set output "${OUT}.pdf" replot + EOF gnuplot pouet.gp diff --git a/new/F2_avdz/plots/pouet.gp b/new/F2_avdz/plots/pouet.gp index 5adf1df..7c379a2 100644 --- a/new/F2_avdz/plots/pouet.gp +++ b/new/F2_avdz/plots/pouet.gp @@ -1,14 +1,21 @@ set xrange [:5] set key bottom +set format y "%.3f" +set format x "%.1f" +set grid +set title "aug-cc-pVDZ" -set xlabel "Internuclear distance (bohr) " +set xlabel "Internuclear distance (bohr)" set ylabel "Atomization energy (hartree)" -set key font ",15" -set key spacing "1,8" -set terminal eps enhanced linewidth 6 -set output "DFT_avdzE_relat.eps" -plot 'E_relat_dft' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "FCI/aug-cc-pVDZ" -replot 'E_relat_dft' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "FCI+SU-PBE-OT/aug-cc-pVDZ" +plot 'E_relat_dft' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "FCI" +replot 'E_relat_dft' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "FCI+SU-PBE-OT" replot 'E_relat_exact' using 1:2 smooth cspline notitle lt 7 , "" using 1:2 w p lt 7 ps 1 title "Exact" +replot 'E_relat_dft' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 notitle +replot 'E_relat_dft' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle + +set terminal pdf enhanced font "Times" solid dashlength 1.0 linewidth 2. rounded size 4.0in, 3.0in +set output "DFT_avdzE_relat.pdf" +replot + diff --git a/new/F2_avtz/plots/plot.sh b/new/F2_avtz/plots/plot.sh index 0bf380a..c94138c 100755 --- a/new/F2_avtz/plots/plot.sh +++ b/new/F2_avtz/plots/plot.sh @@ -1,6 +1,8 @@ +#!/bin/bash WF=FCI BASIS=avtz +BASIS2=aug-cc-pVTZ METHOD=DFT TYPE=relat @@ -11,19 +13,28 @@ OUT=${METHOD}_${BASIS}E_${TYPE} cat << EOF > pouet.gp set xrange [:5] set key bottom +set format y "%.3f" +set format x "%.1f" +set grid +set title "$BASIS2" -set xlabel "Internuclear distance (bohr) " +set xlabel "Internuclear distance (bohr)" set ylabel "Atomization energy (hartree)" -set key font ",15" -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" +plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}" +replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+SU-PBE-OT" replot '${FILE2}' using 1:2 smooth cspline notitle lt 7 , "" using 1:2 w p lt 7 ps 1 title "Exact" -set terminal eps enhanced linewidth 6 -set output "${OUT}.eps" +replot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 notitle +replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle + +set terminal pdf enhanced\ + font "Times" \ + solid dashlength 1.0 linewidth 2. rounded \ + size 4.0in, 3.0in +set output "${OUT}.pdf" replot + EOF gnuplot pouet.gp @@ -32,22 +43,32 @@ if [[ $METHOD == "DFT" ]]; then OUT=${METHOD}_${BASIS}E_${TYPE}_zoom cat << EOF > pouet_relat.gp set xrange [2.5:3.5] -set key left +set key bottom right +set format y "%.3f" +set format x "%.1f" +set grid +set title "$BASIS2" -set xlabel "Internuclear distance (bohr) " +set xlabel "Internuclear distance (bohr)" set ylabel "Atomization energy (hartree)" -set key font ",15" -set key spacing "1,8" -plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}/$BASIS" -replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "${WF}+PBE-UEG/$BASIS" -replot '${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/$BASIS" +plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}" +replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "${WF}+PBE-UEG" +replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "${WF}+PBE-OT" +replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+SU-PBE-OT" replot '${FILE2}' using 1:2 smooth cspline notitle lt 7 , "" using 1:2 w p lt 7 ps 1 title "Exact" -set terminal eps enhanced linewidth 6 -set output "${OUT}.eps" +replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 notitle +replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 notitle +replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle + +set terminal pdf enhanced\ + font "Times" \ + solid dashlength 1.0 linewidth 2. rounded \ + size 4.0in, 3.0in +set output "${OUT}.pdf" replot + EOF fi @@ -63,16 +84,23 @@ cat << EOF > pouet.gp set xrange [:7] set xlabel "Internuclear distance (bohr) " set ylabel "Atomization energy (hartree)" -set key font ",15" -set key spacing "1,8" -plot '${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}+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 format y "%.3f" +set format x "%.1f" +set grid +set title "$BASIS2" +plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}" +replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+PBEot{/Symbol z}" +replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "${WF}+PBEot" +replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "${WF}+PBE" + +set terminal pdf enhanced\ + font "Times" \ + solid dashlength 1.0 linewidth 2. rounded \ + size 4.0in, 3.0in +set output "${OUT}.pdf" replot + EOF gnuplot pouet.gp diff --git a/new/F2_avtz/plots/pouet.gp b/new/F2_avtz/plots/pouet.gp index 28b5b06..36048ac 100644 --- a/new/F2_avtz/plots/pouet.gp +++ b/new/F2_avtz/plots/pouet.gp @@ -1,15 +1,21 @@ set xrange [:5] set key bottom +set format y "%.3f" +set format x "%.1f" +set grid +set title "aug-cc-pVTZ" -set xlabel "Internuclear distance (bohr) " +set xlabel "Internuclear distance (bohr)" set ylabel "Atomization energy (hartree)" -set key font ",15" -set key spacing "1,8" -plot 'E_relat_dft' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "FCI/avtz" -replot 'E_relat_dft' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "FCI+SU-PBE-OT/avtz" +plot 'E_relat_dft' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "FCI" +replot 'E_relat_dft' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "FCI+SU-PBE-OT" replot 'E_relat_exact' using 1:2 smooth cspline notitle lt 7 , "" using 1:2 w p lt 7 ps 1 title "Exact" -set terminal eps enhanced linewidth 6 -set output "DFT_avtzE_relat.eps" +replot 'E_relat_dft' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 notitle +replot 'E_relat_dft' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle + +set terminal pdf enhanced font "Times" solid dashlength 1.0 linewidth 2. rounded size 4.0in, 3.0in +set output "DFT_avtzE_relat.pdf" replot + diff --git a/new/N2_avdz/plots/plot.sh b/new/N2_avdz/plots/plot.sh index 301984b..a49a596 100755 --- a/new/N2_avdz/plots/plot.sh +++ b/new/N2_avdz/plots/plot.sh @@ -1,6 +1,8 @@ +#!/bin/bash WF=FCI BASIS=avdz +BASIS2=aug-cc-pVDZ METHOD=DFT TYPE=relat @@ -11,43 +13,61 @@ cat << EOF > pouet.gp set xrange [:7] set yrange [-0.4:0] set key bottom +set format y "%.2f" +set format x "%.1f" +set grid +set title "$BASIS2" -set xlabel "Internuclear distance (bohr) " +set xlabel "Internuclear distance (bohr)" set ylabel "Atomization energy (hartree)" -set key font ",15" -set key spacing "1,8" -plot '${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/$BASIS" +plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}" +replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+SU-PBE-OT" replot '${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 "${OUT}.eps" +replot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 notitle +replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle + +set terminal pdf enhanced\ + font "Times" \ + solid dashlength 1.0 linewidth 2. rounded \ + size 4.0in, 3.0in +set output "${OUT}.pdf" replot + EOF gnuplot pouet.gp - if [[ $METHOD == "DFT" ]]; then OUT=${METHOD}_${BASIS}E_${TYPE}_zoom cat << EOF > pouet.gp set xrange [1.75:2.5] -set yrange [-0.38:-0.2] -set key right +set key top right +set format y "%.2f" +set format x "%.1f" +set grid +set title "$BASIS2" -set xlabel "Internuclear distance (bohr) " +set xlabel "Internuclear distance (bohr)" set ylabel "Atomization energy (hartree)" -set key font ",15" -set key spacing "1,8" -plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}/$BASIS" -replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "${WF}+PBE-UEG/$BASIS" -replot '${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/$BASIS" +plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}" +replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "${WF}+PBE-UEG" +replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "${WF}+PBE-OT" +replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+SU-PBE-OT" replot '${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 "${OUT}.eps" +replot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 notitle +replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 notitle +replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 notitle +replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle + + +set terminal pdf enhanced\ + font "Times" \ + solid dashlength 1.0 linewidth 2. rounded \ + size 4.0in, 3.0in +set output "${OUT}.pdf" replot EOF @@ -64,16 +84,26 @@ cat << EOF > pouet.gp set xrange [:7] set xlabel "Internuclear distance (bohr) " set ylabel "Atomization energy (hartree)" -set key font ",15" -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 "${WF}+PBEot{/Symbol z}/$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 "${OUT}.eps" +set format y "%.2f" +set format x "%.1f" +set grid +set title "$BASIS2" +plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}" +replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+PBEot{/Symbol z}" +replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "${WF}+PBEot" +replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "${WF}+PBE" +replot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 notitle +replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle +replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 notitle +replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 notitle +set terminal pdf enhanced\ + font "Times" \ + solid dashlength 1.0 linewidth 2. rounded \ + size 4.0in, 3.0in +set output "${OUT}.pdf" replot + EOF gnuplot pouet.gp diff --git a/new/N2_avdz/plots/pouet.gp b/new/N2_avdz/plots/pouet.gp index 5ce40d9..e2f5c4c 100644 --- a/new/N2_avdz/plots/pouet.gp +++ b/new/N2_avdz/plots/pouet.gp @@ -1,13 +1,20 @@ set xrange [:7] set xlabel "Internuclear distance (bohr) " set ylabel "Atomization energy (hartree)" -set key font ",15" -set key spacing "1,8" -plot 'data_DFT_avdzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "FCI/avdz" -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 format y "%.2f" +set format x "%.1f" +set grid +set title "aug-cc-pVDZ" +plot 'data_DFT_avdzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "FCI" +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}" +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" +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" +replot 'data_DFT_avdzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 notitle +replot 'data_DFT_avdzE_error' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle +replot 'data_DFT_avdzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 notitle +replot 'data_DFT_avdzE_error' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 notitle +set terminal pdf enhanced font "Times" solid dashlength 1.0 linewidth 2. rounded size 4.0in, 3.0in +set output "DFT_avdzE_error.pdf" replot + diff --git a/new/N2_avtz/plots/plot.sh b/new/N2_avtz/plots/plot.sh index cb5cb42..034a435 100755 --- a/new/N2_avtz/plots/plot.sh +++ b/new/N2_avtz/plots/plot.sh @@ -1,6 +1,8 @@ +#!/bin/bash WF=FCI BASIS=avtz +BASIS2=aug-cc-pVTZ METHOD=DFT TYPE=relat @@ -11,43 +13,62 @@ cat << EOF > pouet.gp set xrange [:7] set yrange [-0.4:0] set key bottom +set format y "%.2f" +set format x "%.1f" +set grid +set title "$BASIS2" -set xlabel "Internuclear distance (bohr) " +set xlabel "Internuclear distance (bohr)" set ylabel "Atomization energy (hartree)" -set key font ",15" -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" +plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}" +replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+SU-PBE-OT" 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" +replot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 notitle +replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle + +set terminal pdf enhanced\ + font "Times" \ + solid dashlength 1.0 linewidth 2. rounded \ + size 4.0in, 3.0in +set output "${OUT}.pdf" replot + EOF gnuplot pouet.gp - if [[ $METHOD == "DFT" ]]; then OUT=${METHOD}_${BASIS}E_${TYPE}_zoom cat << EOF > pouet.gp set xrange [1.75:2.5] set yrange [-0.38:-0.2] -set key right +set key top right +set format y "%.2f" +set format x "%.1f" +set grid +set title "$BASIS2" -set xlabel "Internuclear distance (bohr) " +set xlabel "Internuclear distance (bohr)" set ylabel "Atomization energy (hartree)" -set key font ",15" -set key spacing "1,8" -plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}/$BASIS" -replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "${WF}+PBE-UEG/$BASIS" -replot '${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/$BASIS" +plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}" +replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "${WF}+PBE-UEG" +replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "${WF}+PBE-OT" +replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+SU-PBE-OT" replot '${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 "${OUT}.eps" +replot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 notitle +replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 notitle +replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 notitle +replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle + + +set terminal pdf enhanced\ + font "Times" \ + solid dashlength 1.0 linewidth 2. rounded \ + size 4.0in, 3.0in +set output "${OUT}.pdf" replot EOF @@ -64,16 +85,26 @@ cat << EOF > pouet.gp set xrange [:7] set xlabel "Internuclear distance (bohr) " set ylabel "Atomization energy (hartree)" -set key font ",15" -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 "${WF}+PBEot{/Symbol z}/$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 "${OUT}.eps" +set format y "%.2f" +set format x "%.1f" +set grid +set title "$BASIS2" +plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}" +replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+PBEot{/Symbol z}" +replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "${WF}+PBEot" +replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "${WF}+PBE" +replot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 notitle +replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle +replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 notitle +replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 notitle +set terminal pdf enhanced\ + font "Times" \ + solid dashlength 1.0 linewidth 2. rounded \ + size 4.0in, 3.0in +set output "${OUT}.pdf" replot + EOF gnuplot pouet.gp diff --git a/new/N2_avtz/plots/pouet.gp b/new/N2_avtz/plots/pouet.gp index 2076ffb..5d610c2 100644 --- a/new/N2_avtz/plots/pouet.gp +++ b/new/N2_avtz/plots/pouet.gp @@ -1,13 +1,20 @@ set xrange [:7] set xlabel "Internuclear distance (bohr) " set ylabel "Atomization energy (hartree)" -set key font ",15" -set key spacing "1,8" -plot 'data_DFT_avtzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "FCI/avtz" -replot 'data_DFT_avtzE_error' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "FCI+PBEot{/Symbol z}/avtz" -replot 'data_DFT_avtzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "FCI+PBEot/avtz" -replot 'data_DFT_avtzE_error' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "FCI+PBE/avtz" -set terminal eps enhanced linewidth 6 -set output "DFT_avtzE_error.eps" +set format y "%.2f" +set format x "%.1f" +set grid +set title "aug-cc-pVTZ" +plot 'data_DFT_avtzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "FCI" +replot 'data_DFT_avtzE_error' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "FCI+PBEot{/Symbol z}" +replot 'data_DFT_avtzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "FCI+PBEot" +replot 'data_DFT_avtzE_error' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "FCI+PBE" +replot 'data_DFT_avtzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 notitle +replot 'data_DFT_avtzE_error' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle +replot 'data_DFT_avtzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 notitle +replot 'data_DFT_avtzE_error' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 notitle +set terminal pdf enhanced font "Times" solid dashlength 1.0 linewidth 2. rounded size 4.0in, 3.0in +set output "DFT_avtzE_error.pdf" replot + diff --git a/new/O2_avdz/plots/plot.sh b/new/O2_avdz/plots/plot.sh index 97744e3..f324d13 100755 --- a/new/O2_avdz/plots/plot.sh +++ b/new/O2_avdz/plots/plot.sh @@ -1,6 +1,8 @@ +#!/bin/bash WF=FCI BASIS=avdz +BASIS2=aug-cc-pVDZ METHOD=DFT TYPE=relat @@ -10,19 +12,28 @@ OUT=${METHOD}_${BASIS}E_${TYPE} cat << EOF > pouet.gp set xrange [1.8:4] set key bottom +set format y "%.2f" +set format x "%.1f" +set grid +set title "$BASIS2" -set xlabel "Internuclear distance (bohr) " +set xlabel "Internuclear distance (bohr)" set ylabel "Atomization energy (hartree)" -set key font ",15" -set key spacing "1,8" -plot '${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/$BASIS" +plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}" +replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+SU-PBE-OT" replot '${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 4 -set output "${OUT}.eps" +replot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 notitle +replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle + +set terminal pdf enhanced\ + font "Times" \ + solid dashlength 1.0 linewidth 2. rounded \ + size 4.0in, 3.0in +set output "${OUT}.pdf" replot + EOF gnuplot pouet.gp @@ -31,22 +42,32 @@ if [[ $METHOD == "DFT" ]]; then OUT=${METHOD}_${BASIS}E_${TYPE}_zoom cat << EOF > pouet.gp set xrange [2.:2.6] -set key right +set key top right +set format y "%.2f" +set format x "%.1f" +set grid +set title "$BASIS2" -set xlabel "Internuclear distance (bohr) " +set xlabel "Internuclear distance (bohr)" set ylabel "Atomization energy (hartree)" -set key font ",15" -set key spacing "1,8" -plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}/$BASIS" -replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "${WF}+PBE-UEG/$BASIS" -replot '${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/$BASIS" +plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}" +replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "${WF}+PBE-UEG" +replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "${WF}+PBE-OT" +replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+SU-PBE-OT" replot '${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 4 -set output "${OUT}.eps" +replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 notitle +replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 notitle +replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle + +set terminal pdf enhanced\ + font "Times" \ + solid dashlength 1.0 linewidth 2. rounded \ + size 4.0in, 3.0in +set output "${OUT}.pdf" replot + EOF fi @@ -59,20 +80,27 @@ OUT=${METHOD}_${BASIS}E_${TYPE} #lt -1 cat << EOF > pouet.gp set xrange [:7] - set xlabel "Internuclear distance (bohr) " set ylabel "Atomization energy (hartree)" -set key font ",15" -set key spacing "1,8" +set format y "%.2f" +set format x "%.1f" +set grid +set title "$BASIS2" +plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}" +replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+PBEot{/Symbol z}" +replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "${WF}+PBEot" +replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "${WF}+PBE" +replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle +replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 notitle -plot '${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}+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/$BASIS" -set terminal eps enhanced linewidth 4 -set output "${OUT}.eps" +set terminal pdf enhanced\ + font "Times" \ + solid dashlength 1.0 linewidth 2. rounded \ + size 4.0in, 3.0in +set output "${OUT}.pdf" replot + EOF gnuplot pouet.gp diff --git a/new/O2_avdz/plots/pouet.gp b/new/O2_avdz/plots/pouet.gp index a967390..35c581e 100644 --- a/new/O2_avdz/plots/pouet.gp +++ b/new/O2_avdz/plots/pouet.gp @@ -1,15 +1,19 @@ set xrange [:7] - set xlabel "Internuclear distance (bohr) " set ylabel "Atomization energy (hartree)" -set key font ",15" -set key spacing "1,8" +set format y "%.2f" +set format x "%.1f" +set grid +set title "aug-cc-pVDZ" +plot 'data_DFT_avdzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "FCI" +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}" +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" +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" +replot 'data_DFT_avdzE_error' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle +replot 'data_DFT_avdzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 notitle -plot 'data_DFT_avdzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "FCI/avdz" -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 4 -set output "DFT_avdzE_error.eps" +set terminal pdf enhanced font "Times" solid dashlength 1.0 linewidth 2. rounded size 4.0in, 3.0in +set output "DFT_avdzE_error.pdf" replot + From 50b2984b97269c9444113ac227e3b6fbad90844e Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 27 Jan 2020 14:20:58 +0100 Subject: [PATCH 3/3] H10 OK --- new/F2_avdz/plots/plot.sh | 2 +- new/H10_vdz/plots/DFT_vdzE_relat_zoom.eps | 1280 ++++++++++++-------- new/H10_vdz/plots/plot.sh | 81 +- new/H10_vdz/plots/pouet.gp | 22 +- new/H10_vqz/plots/DFT_vqzE_relat_zoom.eps | 1263 ++++++++++++-------- new/H10_vqz/plots/plot.sh | 81 +- new/H10_vqz/plots/pouet.gp | 22 +- new/H10_vtz/plots/DFT_vtzE_relat_zoom.eps | 1282 +++++++++++++-------- new/H10_vtz/plots/plot.sh | 79 +- new/H10_vtz/plots/pouet.gp | 22 +- 10 files changed, 2547 insertions(+), 1587 deletions(-) diff --git a/new/F2_avdz/plots/plot.sh b/new/F2_avdz/plots/plot.sh index 785c534..82fb22f 100755 --- a/new/F2_avdz/plots/plot.sh +++ b/new/F2_avdz/plots/plot.sh @@ -82,7 +82,7 @@ OUT=${METHOD}_${BASIS}E_${TYPE} #lt -1 cat << EOF > pouet.gp set xrange [:7] -set xlabel "Internuclear distance (bohr) " +set xlabel "Internuclear distance (bohr)" set ylabel "Atomization energy (hartree)" set format y "%.3f" set format x "%.1f" diff --git a/new/H10_vdz/plots/DFT_vdzE_relat_zoom.eps b/new/H10_vdz/plots/DFT_vdzE_relat_zoom.eps index bbb8158..53385b2 100644 --- a/new/H10_vdz/plots/DFT_vdzE_relat_zoom.eps +++ b/new/H10_vdz/plots/DFT_vdzE_relat_zoom.eps @@ -1,12 +1,13 @@ %!PS-Adobe-3.0 EPSF-3.0 -%%Creator: cairo 1.15.10 (http://cairographics.org) -%%CreationDate: Sun Jan 26 15:43:39 2020 +%%Creator: cairo 1.14.8 (http://cairographics.org) +%%CreationDate: Mon Jan 27 14:16:28 2020 %%Pages: 1 %%DocumentData: Clean7Bit %%LanguageLevel: 2 %%BoundingBox: 0 0 360 216 %%EndComments %%BeginProlog +save 50 dict begin /q { gsave } bind def /Q { grestore } bind def @@ -30,6 +31,9 @@ /W* { eoclip } bind def /BT { } bind def /ET { } bind def +/pdfmark where { pop globaldict /?pdfmark /exec load put } + { globaldict begin /?pdfmark /pop load def /pdfmark + /cleartomark load def end } ifelse /BDC { mark 3 1 roll /BDC pdfmark } bind def /EMC { mark /EMC pdfmark } bind def /cairo_store_point 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345.148 32.852 l 348.148 37.852 l h +342.148 37.852 m S Q +q 1 0 0 -1 0 216 cm +48.051 28.449 297.098 158.301 re S Q Q Q showpage %%Trailer -end +end restore %%EOF diff --git a/new/H10_vdz/plots/plot.sh b/new/H10_vdz/plots/plot.sh index 895adb2..ba18d1f 100755 --- a/new/H10_vdz/plots/plot.sh +++ b/new/H10_vdz/plots/plot.sh @@ -1,6 +1,8 @@ +#!/bin/bash WF=FCI BASIS=vdz +BASIS2=cc-pVDZ METHOD=DFT TYPE=relat @@ -11,43 +13,65 @@ cat << EOF > pouet.gp set yrange [:0] set xrange [:3.6] set key bottom right +set format y "%.2f" +set format x "%.1f" +set grid +set title "$BASIS2" -set xlabel "Internuclear distance (bohr) " +set xlabel "Internuclear distance (bohr)" set ylabel "Atomization energy (hartree)" -set key font ",15" -set key spacing "1,8" -plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "(MRCI+Q)/$BASIS" -replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT/$BASIS" +plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "(MRCI+Q)" +replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT" replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact" -set terminal eps linewidth 6 -set output "${OUT}.eps" +replot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 notitle +replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle + +set terminal pdf enhanced\ + font "Times" \ + solid dashlength 1.0 linewidth 2. rounded \ + size 4.0in, 3.0in +set output "${OUT}.pdf" replot + EOF gnuplot pouet.gp - if [[ $METHOD == "DFT" ]]; then OUT=${METHOD}_${BASIS}E_${TYPE}_zoom cat << EOF > pouet.gp set xrange [1.5:2.4] set yrange [:-0.495] -set key left #set yrange [-0.38:-0.2] +set key top center +set format y "%.2f" +set format x "%.1f" +set grid +set title "$BASIS2" -set xlabel "Internuclear distance (bohr) " +set xlabel "Internuclear distance (bohr)" set ylabel "Atomization energy (hartree)" -set key font ",15" -set key spacing "1,8" -plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "MRCI+Q/$BASIS" -replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "(MRCI+Q)+PBE-UEG/$BASIS" -replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "(MRCI+Q)+PBE-OT/$BASIS" -replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT/$BASIS" +plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "MRCI+Q" +replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "(MRCI+Q)+PBE-UEG" +replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "(MRCI+Q)+PBE-OT" +replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT" replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact" +replot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 notitle +replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 notitle +replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 notitle +replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle + +set terminal pdf enhanced\ + font "Times" \ + solid dashlength 1.0 linewidth 2. rounded \ + size 4.0in, 3.0in +set output "${OUT}.pdf" +replot + set terminal eps linewidth 6 set output "${OUT}.eps" replot @@ -64,18 +88,25 @@ OUT=${METHOD}_${BASIS}E_${TYPE} #lt -1 cat << EOF > pouet.gp -set xlabel "Internuclear distance (bohr) " +set xrange [:3.6] +set xlabel "Internuclear distance (bohr)" set ylabel "Atomization energy (hartree)" -set key font ",15" -set key spacing "1,8" +set format y "%.2f" +set format x "%.1f" +set grid +set title "$BASIS2" -plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "${WF}/$BASIS" -replot '${FILE}' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "${WF}+PBE/$BASIS" -replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "${WF}+PBEot/$BASIS" -set terminal eps linewidth 6 -set output "${OUT}.eps" +plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "${WF}" +replot '${FILE}' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "${WF}+PBE" +replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "${WF}+PBEot" + + +set terminal pdf enhanced\ + font "Times" \ + solid dashlength 1.0 linewidth 2. rounded \ + size 4.0in, 3.0in +set output "${OUT}.pdf" replot - EOF gnuplot pouet.gp diff --git a/new/H10_vdz/plots/pouet.gp b/new/H10_vdz/plots/pouet.gp index 1587d0c..bd060c2 100644 --- a/new/H10_vdz/plots/pouet.gp +++ b/new/H10_vdz/plots/pouet.gp @@ -1,13 +1,17 @@ -set xlabel "Internuclear distance (bohr) " +set xrange [:3.6] +set xlabel "Internuclear distance (bohr)" set ylabel "Atomization energy (hartree)" -set key font ",15" -set key spacing "1,8" +set format y "%.2f" +set format x "%.1f" +set grid +set title "cc-pVDZ" -plot 'data_DFT_vdzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "FCI/vdz" -replot 'data_DFT_vdzE_error' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "FCI+PBE/vdz" -replot 'data_DFT_vdzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "FCI+PBEot/vdz" -set terminal eps linewidth 6 -set output "DFT_vdzE_error.eps" +plot 'data_DFT_vdzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "FCI" +replot 'data_DFT_vdzE_error' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "FCI+PBE" +replot 'data_DFT_vdzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "FCI+PBEot" + + +set terminal pdf enhanced font "Times" solid dashlength 1.0 linewidth 2. rounded size 4.0in, 3.0in +set output "DFT_vdzE_error.pdf" replot - diff --git a/new/H10_vqz/plots/DFT_vqzE_relat_zoom.eps b/new/H10_vqz/plots/DFT_vqzE_relat_zoom.eps index f0a088c..7397117 100644 --- a/new/H10_vqz/plots/DFT_vqzE_relat_zoom.eps +++ b/new/H10_vqz/plots/DFT_vqzE_relat_zoom.eps @@ -1,12 +1,13 @@ %!PS-Adobe-3.0 EPSF-3.0 -%%Creator: cairo 1.15.10 (http://cairographics.org) -%%CreationDate: Sun Jan 26 15:47:36 2020 +%%Creator: cairo 1.14.8 (http://cairographics.org) +%%CreationDate: Mon Jan 27 14:20:37 2020 %%Pages: 1 %%DocumentData: Clean7Bit %%LanguageLevel: 2 %%BoundingBox: 0 0 360 216 %%EndComments %%BeginProlog +save 50 dict begin /q { gsave } bind def /Q { grestore } bind def @@ -30,6 +31,9 @@ /W* { eoclip } bind def /BT { } bind def /ET { } bind def +/pdfmark where { pop globaldict /?pdfmark /exec load put } + { globaldict begin 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Encoding 83 /S put Encoding 84 /T put Encoding 85 /U put +Encoding 86 /V put +Encoding 90 /Z put Encoding 97 /a put Encoding 98 /b put Encoding 99 /c put @@ -116,12 +113,11 @@ Encoding 108 /l put Encoding 109 /m put Encoding 110 /n put Encoding 111 /o put -Encoding 113 /q put +Encoding 112 /p put Encoding 114 /r put Encoding 115 /s put Encoding 116 /t put Encoding 117 /u put -Encoding 118 /v put Encoding 120 /x put Encoding 121 /y put Encoding 122 /z put @@ -135,19 +131,19 @@ Encoding 122 /z put /four 6 def /two 7 def /five 8 def -/space 9 def -/one 10 def -/seven 11 def -/nine 12 def -/three 13 def -/A 14 def -/t 15 def -/o 16 def -/m 17 def -/i 18 def -/z 19 def -/a 20 def -/n 21 def +/one 9 def +/seven 10 def +/nine 11 def +/three 12 def +/A 13 def +/t 14 def +/o 15 def +/m 16 def +/i 17 def +/z 18 def +/a 19 def +/n 20 def +/space 21 def /e 22 def /r 23 def /g 24 def @@ -162,14 +158,14 @@ Encoding 122 /z put /d 33 def /s 34 def /b 35 def -/M 36 def -/R 37 def -/C 38 def -/plus 39 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28.449 297.098 158.301 re S Q Q Q showpage %%Trailer -end +end restore %%EOF diff --git a/new/H10_vqz/plots/plot.sh b/new/H10_vqz/plots/plot.sh index 7b6695f..cef0a1e 100755 --- a/new/H10_vqz/plots/plot.sh +++ b/new/H10_vqz/plots/plot.sh @@ -1,6 +1,8 @@ +#!/bin/bash WF=FCI BASIS=vqz +BASIS2=cc-pVQZ METHOD=DFT TYPE=relat @@ -11,43 +13,65 @@ cat << EOF > pouet.gp set yrange [:0] set xrange [:3.6] set key bottom right +set format y "%.2f" +set format x "%.1f" +set grid +set title "$BASIS2" -set xlabel "Internuclear distance (bohr) " +set xlabel "Internuclear distance (bohr)" set ylabel "Atomization energy (hartree)" -set key font ",15" -set key spacing "1,8" -plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "(MRCI+Q)/$BASIS" -replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT/$BASIS" +plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "(MRCI+Q)" +replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT" replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact" -set terminal eps linewidth 6 -set output "${OUT}.eps" +replot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 notitle +replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle + +set terminal pdf enhanced\ + font "Times" \ + solid dashlength 1.0 linewidth 2. rounded \ + size 4.0in, 3.0in +set output "${OUT}.pdf" replot + EOF gnuplot pouet.gp - if [[ $METHOD == "DFT" ]]; then OUT=${METHOD}_${BASIS}E_${TYPE}_zoom cat << EOF > pouet.gp set xrange [1.5:2.4] set yrange [:-0.495] -set key left #set yrange [-0.38:-0.2] +set key top center +set format y "%.2f" +set format x "%.1f" +set grid +set title "$BASIS2" -set xlabel "Internuclear distance (bohr) " +set xlabel "Internuclear distance (bohr)" set ylabel "Atomization energy (hartree)" -set key font ",15" -set key spacing "1,8" -plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "MRCI+Q/$BASIS" -replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "(MRCI+Q)+PBE-UEG/$BASIS" -replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "(MRCI+Q)+PBE-OT/$BASIS" -replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT/$BASIS" +plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "MRCI+Q" +replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "(MRCI+Q)+PBE-UEG" +replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "(MRCI+Q)+PBE-OT" +replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT" replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact" +replot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 notitle +replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 notitle +replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 notitle +replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle + +set terminal pdf enhanced\ + font "Times" \ + solid dashlength 1.0 linewidth 2. rounded \ + size 4.0in, 3.0in +set output "${OUT}.pdf" +replot + set terminal eps linewidth 6 set output "${OUT}.eps" replot @@ -64,18 +88,25 @@ OUT=${METHOD}_${BASIS}E_${TYPE} #lt -1 cat << EOF > pouet.gp -set xlabel "Internuclear distance (bohr) " +set xrange [:3.6] +set xlabel "Internuclear distance (bohr)" set ylabel "Atomization energy (hartree)" -set key font ",15" -set key spacing "1,8" +set format y "%.2f" +set format x "%.1f" +set grid +set title "$BASIS2" -plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "${WF}/$BASIS" -replot '${FILE}' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "${WF}+PBE/$BASIS" -replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "${WF}+PBEot/$BASIS" -set terminal eps linewidth 6 -set output "${OUT}.eps" +plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "${WF}" +replot '${FILE}' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "${WF}+PBE" +replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "${WF}+PBEot" + + +set terminal pdf enhanced\ + font "Times" \ + solid dashlength 1.0 linewidth 2. rounded \ + size 4.0in, 3.0in +set output "${OUT}.pdf" replot - EOF gnuplot pouet.gp diff --git a/new/H10_vqz/plots/pouet.gp b/new/H10_vqz/plots/pouet.gp index d85d8b2..96a184c 100644 --- a/new/H10_vqz/plots/pouet.gp +++ b/new/H10_vqz/plots/pouet.gp @@ -1,13 +1,17 @@ -set xlabel "Internuclear distance (bohr) " +set xrange [:3.6] +set xlabel "Internuclear distance (bohr)" set ylabel "Atomization energy (hartree)" -set key font ",15" -set key spacing "1,8" +set format y "%.2f" +set format x "%.1f" +set grid +set title "cc-pVQZ" -plot 'data_DFT_vqzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "FCI/vqz" -replot 'data_DFT_vqzE_error' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "FCI+PBE/vqz" -replot 'data_DFT_vqzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "FCI+PBEot/vqz" -set terminal eps linewidth 6 -set output "DFT_vqzE_error.eps" +plot 'data_DFT_vqzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "FCI" +replot 'data_DFT_vqzE_error' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "FCI+PBE" +replot 'data_DFT_vqzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "FCI+PBEot" + + +set terminal pdf enhanced font "Times" solid dashlength 1.0 linewidth 2. rounded size 4.0in, 3.0in +set output "DFT_vqzE_error.pdf" replot - diff --git a/new/H10_vtz/plots/DFT_vtzE_relat_zoom.eps b/new/H10_vtz/plots/DFT_vtzE_relat_zoom.eps index cd28120..4b35dab 100644 --- a/new/H10_vtz/plots/DFT_vtzE_relat_zoom.eps +++ b/new/H10_vtz/plots/DFT_vtzE_relat_zoom.eps @@ -1,12 +1,13 @@ %!PS-Adobe-3.0 EPSF-3.0 -%%Creator: cairo 1.15.10 (http://cairographics.org) -%%CreationDate: Sun Jan 26 15:46:26 2020 +%%Creator: cairo 1.14.8 (http://cairographics.org) +%%CreationDate: Mon Jan 27 14:18:08 2020 %%Pages: 1 %%DocumentData: Clean7Bit %%LanguageLevel: 2 %%BoundingBox: 0 0 360 216 %%EndComments %%BeginProlog +save 50 dict begin /q { gsave } bind def /Q { grestore } bind def @@ -30,6 +31,9 @@ /W* { eoclip } bind def /BT { } bind def /ET { } bind def +/pdfmark where { pop globaldict /?pdfmark /exec load put } + { globaldict begin /?pdfmark /pop load def /pdfmark + /cleartomark load def end } ifelse /BDC { mark 3 1 roll 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291.148 95.898 l 294.148 93.301 l 297.148 90.699 l 300.148 88.102 + l 303.148 85.449 l 306.148 82.801 l 309.148 80.102 l 312.148 77.398 l 315.148 + 74.699 l 318.148 71.949 l 321.148 69.25 l 327.148 63.75 l 330.148 60.949 + l 333.148 58.199 l 336.148 55.398 l 339.148 52.602 l 345.148 47 l S Q +q 1 0 0 -1 0 216 cm +78.051 149.25 m 81.051 144.25 l 84.051 149.25 l h +78.051 149.25 m S Q +q 1 0 0 -1 0 216 cm +144.102 176.75 m 147.102 171.75 l 150.102 176.75 l h +144.102 176.75 m S Q +q 1 0 0 -1 0 216 cm +210.102 155 m 213.102 150 l 216.102 155 l h +210.102 155 m S Q +q 1 0 0 -1 0 216 cm +342.148 49 m 345.148 44 l 348.148 49 l h +342.148 49 m S Q +q 1 0 0 -1 0 216 cm +48.051 28.449 297.098 158.301 re S Q Q Q showpage %%Trailer -end +end restore %%EOF diff --git a/new/H10_vtz/plots/plot.sh b/new/H10_vtz/plots/plot.sh index 17135b7..a20b069 100755 --- a/new/H10_vtz/plots/plot.sh +++ b/new/H10_vtz/plots/plot.sh @@ -1,6 +1,8 @@ +#!/bin/bash WF=FCI BASIS=vtz +BASIS2=cc-pVTZ METHOD=DFT TYPE=relat @@ -11,43 +13,67 @@ cat << EOF > pouet.gp set yrange [:0] set xrange [:3.6] set key bottom right +set format y "%.2f" +set format x "%.1f" +set grid +set title "$BASIS2" -set xlabel "Internuclear distance (bohr) " +set xlabel "Internuclear distance (bohr)" set ylabel "Atomization energy (hartree)" set key font ",15" set key spacing "1,8" -plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "(MRCI+Q)/$BASIS" -replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT/$BASIS" +plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "(MRCI+Q)" +replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT" replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact" -set terminal eps linewidth 6 -set output "${OUT}.eps" +replot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 notitle +replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle + +set terminal pdf enhanced\ + font "Times" \ + solid dashlength 1.0 linewidth 2. rounded \ + size 4.0in, 3.0in +set output "${OUT}.pdf" replot + EOF gnuplot pouet.gp - if [[ $METHOD == "DFT" ]]; then OUT=${METHOD}_${BASIS}E_${TYPE}_zoom cat << EOF > pouet.gp set xrange [1.5:2.4] set yrange [:-0.495] -set key left #set yrange [-0.38:-0.2] +set key top center +set format y "%.2f" +set format x "%.1f" +set grid +set title "$BASIS2" -set xlabel "Internuclear distance (bohr) " +set xlabel "Internuclear distance (bohr)" set ylabel "Atomization energy (hartree)" -set key font ",15" -set key spacing "1,8" -plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "MRCI+Q/$BASIS" -replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "(MRCI+Q)+PBE-UEG/$BASIS" -replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "(MRCI+Q)+PBE-OT/$BASIS" -replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT/$BASIS" +plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "MRCI+Q" +replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "(MRCI+Q)+PBE-UEG" +replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "(MRCI+Q)+PBE-OT" +replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT" replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact" +replot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 notitle +replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 notitle +replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 notitle +replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle + +set terminal pdf enhanced\ + font "Times" \ + solid dashlength 1.0 linewidth 2. rounded \ + size 4.0in, 3.0in +set output "${OUT}.pdf" +replot + set terminal eps linewidth 6 set output "${OUT}.eps" replot @@ -64,18 +90,25 @@ OUT=${METHOD}_${BASIS}E_${TYPE} #lt -1 cat << EOF > pouet.gp -set xlabel "Internuclear distance (bohr) " +set xrange [:3.6] +set xlabel "Internuclear distance (bohr)" set ylabel "Atomization energy (hartree)" -set key font ",15" -set key spacing "1,8" +set format y "%.2f" +set format x "%.1f" +set grid +set title "$BASIS2" -plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "${WF}/$BASIS" -replot '${FILE}' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "${WF}+PBE/$BASIS" -replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "${WF}+PBEot/$BASIS" -set terminal eps linewidth 6 -set output "${OUT}.eps" +plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "${WF}" +replot '${FILE}' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "${WF}+PBE" +replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "${WF}+PBEot" + + +set terminal pdf enhanced\ + font "Times" \ + solid dashlength 1.0 linewidth 2. rounded \ + size 4.0in, 3.0in +set output "${OUT}.pdf" replot - EOF gnuplot pouet.gp diff --git a/new/H10_vtz/plots/pouet.gp b/new/H10_vtz/plots/pouet.gp index 7e2eca7..5f1e9bd 100644 --- a/new/H10_vtz/plots/pouet.gp +++ b/new/H10_vtz/plots/pouet.gp @@ -1,13 +1,17 @@ -set xlabel "Internuclear distance (bohr) " +set xrange [:3.6] +set xlabel "Internuclear distance (bohr)" set ylabel "Atomization energy (hartree)" -set key font ",15" -set key spacing "1,8" +set format y "%.2f" +set format x "%.1f" +set grid +set title "cc-pVTZ" -plot 'data_DFT_vtzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "FCI/vtz" -replot 'data_DFT_vtzE_error' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "FCI+PBE/vtz" -replot 'data_DFT_vtzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "FCI+PBEot/vtz" -set terminal eps linewidth 6 -set output "DFT_vtzE_error.eps" +plot 'data_DFT_vtzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "FCI" +replot 'data_DFT_vtzE_error' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "FCI+PBE" +replot 'data_DFT_vtzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "FCI+PBEot" + + +set terminal pdf enhanced font "Times" solid dashlength 1.0 linewidth 2. rounded size 4.0in, 3.0in +set output "DFT_vtzE_error.pdf" replot -