diff --git a/new/C2_avdz/plots/DFT_avdzE_error.eps b/new/C2_avdz/plots/DFT_avdzE_error.eps index 059b52f..5465b60 100644 Binary files a/new/C2_avdz/plots/DFT_avdzE_error.eps and b/new/C2_avdz/plots/DFT_avdzE_error.eps differ diff --git a/new/C2_avdz/plots/DFT_avdzE_relat.eps b/new/C2_avdz/plots/DFT_avdzE_relat.eps index f064d39..4ecb582 100644 Binary files a/new/C2_avdz/plots/DFT_avdzE_relat.eps and b/new/C2_avdz/plots/DFT_avdzE_relat.eps differ diff --git a/new/C2_avdz/plots/plot.sh b/new/C2_avdz/plots/plot.sh index 7d18493..fbafb06 100755 --- a/new/C2_avdz/plots/plot.sh +++ b/new/C2_avdz/plots/plot.sh @@ -1,3 +1,4 @@ +#!/bin/bash WF=FCI BASIS=avdz @@ -10,23 +11,32 @@ OUT=${METHOD}_${BASIS}E_${TYPE} cat << EOF > pouet.gp set xrange [:5] set yrange [-0.25:0] +set format y "%.2f" +set format x "%.1f" -set xlabel "Inter atomic distance (a.u.) " -set ylabel "Energy (Hartree)" -set key font ",15" -set key spacing "1,8" +set xlabel "Interatomic distance (a.u.) " +set ylabel "Energy (a.u.)" +set grid set key bottom + plot '${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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32.148 l 330.398 - 30.5 l 333.352 28.898 l 336.301 27.301 l 339.25 25.699 l 342.199 24.102 - l 345.148 22.602 l S Q -0 g -BT -9.333008 0 0 -9.333008 125.502441 22.513086 Tm -/f-0-0 1 Tf -(FCI/avdz)Tj -ET -0 0.619608 0.45098 rg -q 1 0 0 1 0 0 cm -50.148 81.301 m 56.148 87.301 l S Q -q 1 0 0 1 0 0 cm -50.148 87.301 m 56.148 81.301 l S Q -q 1 0 0 1 0 0 cm -115.852 121.602 m 121.852 127.602 l S Q -q 1 0 0 1 0 0 cm -115.852 127.602 m 121.852 121.602 l S Q -q 1 0 0 1 0 0 cm -196.148 101.148 m 202.148 107.148 l S Q -q 1 0 0 1 0 0 cm -196.148 107.148 m 202.148 101.148 l S Q -q 1 0 0 1 0 0 cm -342.148 19.602 m 348.148 25.602 l S Q -q 1 0 0 1 0 0 cm -342.148 25.602 m 348.148 19.602 l S Q -q 1 0 0 1 0 0 cm -182.051 16 m 188.051 22 l S Q -q 1 0 0 1 0 0 cm -182.051 22 m 188.051 16 l S Q -0.580392 0 0.827451 rg -q 1 0 0 1 0 0 cm -53.148 115.699 m 56.102 119.449 l 59.051 122.898 l 62 126.051 l 64.949 -128.949 l 67.898 131.551 l 70.852 133.898 l 73.801 136 l 76.75 137.852 l - 79.699 139.5 l 82.648 140.949 l 85.602 142.148 l 88.551 143.148 l 91.5 -144 l 94.449 144.648 l 97.398 145.199 l 100.352 145.551 l 103.301 145.75 - l 106.25 145.852 l 109.199 145.852 l 112.148 145.699 l 115.102 145.449 -l 118.051 145.148 l 121 144.801 l 123.949 144.352 l 126.898 143.801 l 129.852 - 143.25 l 132.801 142.602 l 135.75 141.898 l 138.699 141.148 l 141.648 140.301 - l 144.602 139.449 l 147.551 138.5 l 150.5 137.5 l 156.398 135.398 l 159.352 - 134.25 l 165.25 131.852 l 168.199 130.602 l 171.148 129.25 l 174.102 127.898 - l 177.051 126.551 l 180 125.102 l 182.949 123.648 l 185.898 122.199 l 188.852 - 120.648 l 191.801 119.102 l 194.75 117.551 l 197.699 115.949 l 200.602 -114.301 l 203.551 112.648 l 206.5 111 l 212.398 107.602 l 215.352 105.852 - l 221.25 102.352 l 227.148 98.75 l 230.102 96.949 l 233.051 95.148 l 236 - 93.301 l 238.949 91.449 l 241.898 89.602 l 244.852 87.699 l 247.801 85.852 - l 250.75 83.949 l 253.699 82.051 l 256.648 80.148 l 259.602 78.25 l 262.551 - 76.352 l 265.5 74.449 l 268.449 72.551 l 271.398 70.648 l 274.352 68.699 - l 277.301 66.801 l 280.25 64.898 l 286.148 61.102 l 289.102 59.199 l 292.051 - 57.301 l 295 55.398 l 297.949 53.551 l 300.898 51.648 l 303.852 49.801 -l 306.801 47.949 l 309.75 46.102 l 315.648 42.5 l 318.602 40.699 l 321.551 - 38.898 l 330.398 33.648 l 333.352 31.949 l 339.25 28.551 l 342.199 26.898 - l 345.148 25.301 l S Q -0 g -BT -9.333008 0 0 -9.333008 76.42666 33.363086 Tm -/f-0-0 1 Tf -(FCI+PBE-UEG/avdz)Tj -ET -0.580392 0 0.827451 rg -q 1 0 0 1 0 0 cm -50.148 112.699 6 6 re S Q -q 1 0 0 1 0 0 cm -115.852 142.051 6 6 re S Q -q 1 0 0 1 0 0 cm -196.148 112.102 6 6 re S Q -q 1 0 0 1 0 0 cm -342.148 22.301 6 6 re S Q -q 1 0 0 1 0 0 cm -182.051 26.852 6 6 re S Q -0.901961 0.623529 0 rg -q 1 0 0 1 0 0 cm -53.148 115.648 m 56.102 119.5 l 59.051 123 l 62 126.199 l 64.949 129.102 - l 67.898 131.801 l 70.852 134.148 l 73.801 136.301 l 76.75 138.199 l 79.699 - 139.898 l 82.648 141.352 l 85.602 142.602 l 88.551 143.648 l 91.5 144.551 - l 94.449 145.25 l 97.398 145.801 l 100.352 146.199 l 103.301 146.449 l -106.25 146.551 l 109.199 146.602 l 112.148 146.5 l 115.102 146.301 l 118.051 - 146 l 121 145.648 l 123.949 145.25 l 126.898 144.75 l 129.852 144.199 l - 132.801 143.602 l 135.75 142.898 l 138.699 142.148 l 141.648 141.352 l -144.602 140.5 l 147.551 139.602 l 150.5 138.648 l 153.449 137.648 l 156.398 - 136.551 l 159.352 135.449 l 162.301 134.301 l 165.25 133.102 l 168.199 -131.852 l 171.148 130.551 l 174.102 129.25 l 177.051 127.852 l 180 126.449 - l 185.898 123.551 l 188.852 122.051 l 194.75 118.949 l 197.699 117.352 -l 200.602 115.75 l 203.551 114.102 l 206.5 112.449 l 212.398 109.051 l 215.352 - 107.352 l 221.25 103.852 l 224.199 102.051 l 227.148 100.301 l 230.102 -98.449 l 233.051 96.648 l 236 94.801 l 238.949 93 l 241.898 91.102 l 244.852 - 89.25 l 247.801 87.398 l 253.699 83.602 l 256.648 81.699 l 259.602 79.801 - l 262.551 77.898 l 268.449 74.102 l 271.398 72.148 l 274.352 70.25 l 277.301 - 68.352 l 280.25 66.449 l 283.199 64.5 l 286.148 62.602 l 289.102 60.699 - l 292.051 58.801 l 295 56.949 l 297.949 55.051 l 300.898 53.148 l 303.852 - 51.301 l 306.801 49.449 l 309.75 47.602 l 312.699 45.75 l 315.648 43.949 - l 318.602 42.148 l 321.551 40.352 l 324.5 38.551 l 330.398 35.051 l 333.352 - 33.352 l 336.301 31.648 l 339.25 29.949 l 342.199 28.301 l 345.148 26.648 - l S Q -0 g -BT -9.333008 0 0 -9.333008 83.080225 44.213086 Tm -/f-0-0 1 Tf -[(FCI+PBE-)-28(OT/avdz)]TJ -ET -0.901961 0.623529 0 rg -q 1 0 0 1 0 0 cm -50.148 112.648 6 6 re S Q -q 1 0 0 1 0 0 cm -115.852 142.898 6 6 re S Q -q 1 0 0 1 0 0 cm -196.148 113.551 6 6 re S Q -q 1 0 0 1 0 0 cm -342.148 23.648 6 6 re S Q -q 1 0 0 1 0 0 cm -182.051 37.699 6 6 re S Q -0 g -q 1 0 0 1 0 0 cm -53.148 114.648 m 56.102 118.449 l 59.051 122 l 62 125.199 l 64.949 128.148 - l 67.898 130.801 l 70.852 133.199 l 73.801 135.352 l 76.75 137.25 l 79.699 - 138.949 l 82.648 140.398 l 85.602 141.699 l 88.551 142.75 l 91.5 143.648 - l 94.449 144.352 l 97.398 144.898 l 100.352 145.301 l 103.301 145.551 l - 106.25 145.699 l 109.199 145.699 l 112.148 145.602 l 115.102 145.449 l -118.051 145.148 l 121 144.801 l 123.949 144.398 l 126.898 143.949 l 129.852 - 143.398 l 132.801 142.801 l 135.75 142.102 l 138.699 141.398 l 141.648 -140.602 l 144.602 139.75 l 147.551 138.852 l 150.5 137.898 l 153.449 136.898 - l 156.398 135.852 l 159.352 134.699 l 162.301 133.551 l 165.25 132.352 -l 168.199 131.148 l 171.148 129.852 l 174.102 128.551 l 177.051 127.148 -l 182.949 124.352 l 185.898 122.852 l 188.852 121.398 l 191.801 119.852 -l 194.75 118.301 l 197.699 116.699 l 200.602 115.102 l 203.551 113.5 l 206.5 - 111.852 l 209.449 110.148 l 212.398 108.449 l 215.352 106.75 l 224.199 -101.5 l 227.148 99.699 l 230.102 97.898 l 233.051 96.102 l 236 94.25 l 238.949 - 92.449 l 241.898 90.602 l 244.852 88.75 l 247.801 86.852 l 250.75 85 l -253.699 83.102 l 256.648 81.199 l 259.602 79.301 l 262.551 77.398 l 268.449 - 73.602 l 271.398 71.699 l 274.352 69.801 l 277.301 67.898 l 283.199 64.102 - l 286.148 62.199 l 289.102 60.301 l 292.051 58.398 l 295 56.5 l 297.949 - 54.648 l 300.898 52.75 l 303.852 50.898 l 306.801 49.051 l 309.75 47.199 - l 312.699 45.398 l 315.648 43.551 l 318.602 41.75 l 321.551 39.949 l 330.398 - 34.699 l 333.352 33 l 339.25 29.602 l 342.199 27.949 l 345.148 26.352 l - S Q -BT -9.333008 0 0 -9.333008 66.95708 55.063086 Tm -/f-0-0 1 Tf -[(FCI+SU-PBE-)-28(OT/avdz)]TJ -ET -q 1 0 0 1 0 0 cm -50.148 116.648 m 53.148 111.648 l 56.148 116.648 l h -50.148 116.648 m S Q -q 1 0 0 1 0 0 cm -115.852 147.102 m 118.852 142.102 l 121.852 147.102 l h -115.852 147.102 m S Q -q 1 0 0 1 0 0 cm -196.148 117.898 m 199.148 112.898 l 202.148 117.898 l h -196.148 117.898 m S Q -q 1 0 0 1 0 0 cm -342.148 28.352 m 345.148 23.352 l 348.148 28.352 l h -342.148 28.352 m S Q -q 1 0 0 1 0 0 cm -182.051 53.551 m 185.051 48.551 l 188.051 53.551 l h -182.051 53.551 m S Q -0.898039 0.117647 0.0627451 rg -q 1 0 0 1 0 0 cm -53.148 154.602 m 56.102 157.352 l 59.051 159.852 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 +