Figures F2 O2 N2. H10 to do...
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@ -1,3 +1,4 @@
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#!/bin/bash
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WF=FCI
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BASIS=avdz
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@ -10,23 +11,32 @@ OUT=${METHOD}_${BASIS}E_${TYPE}
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cat << EOF > pouet.gp
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set xrange [:5]
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set yrange [-0.25:0]
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set format y "%.2f"
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set format x "%.1f"
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set xlabel "Inter atomic distance (a.u.) "
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set ylabel "Energy (Hartree)"
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set key font ",15"
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set key spacing "1,8"
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set xlabel "Interatomic distance (a.u.) "
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set ylabel "Energy (a.u.)"
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set grid
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set key bottom
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plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}/$BASIS"
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replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+PBEot0{/Symbol z}/$BASIS"
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replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact"
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set terminal eps enhanced linewidth 6
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set output "${OUT}.eps"
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set terminal pdfcairo \
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font "Times,14" \
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solid dashlength 1.0 linewidth 2. rounded \
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size 4.0in, 3.0in
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set output "${OUT}.pdf"
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replot
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quit
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EOF
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gnuplot pouet.gp
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exit 0
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if [[ $METHOD == "DFT" ]]; then
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@ -35,19 +45,21 @@ cat << EOF > pouet.gp
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set xrange [2.1 :3.0]
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set yrange [-0.235:-0.18]
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set key bottom
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set format y "%.2f"
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set format x "%.1f"
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set xlabel "Inter atomic distance (a.u.) "
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set xlabel "Interatomic distance (a.u.) "
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set ylabel "Energy (Hartree)"
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set key font ",15"
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set key spacing "1,8"
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set grid
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plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}/$BASIS"
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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-}/$BASIS"
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replot '${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"
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replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+PBEot0{/Symbol z}/$BASIS"
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replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact"
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set terminal eps enhanced linewidth 6
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set output "${OUT}.eps"
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set terminal pdf enhanced
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set output "${OUT}.pdf"
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replot
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EOF
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@ -63,18 +75,22 @@ OUT=${METHOD}_${BASIS}E_${TYPE}
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cat << EOF > pouet.gp
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set xrange [:7]
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set xlabel "Inter atomic distance (a.u.) "
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set xlabel "Interatomic distance (a.u.) "
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set ylabel "Energy (Hartree)"
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set key font ",15"
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set key spacing "1,8"
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set grid
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plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}/$BASIS"
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replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+PBEot{/Symbol z}/$BASIS"
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replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "${WF}+PBEot/$BASIS"
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replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "${WF}+PBE/$BASIS"
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set terminal eps enhanced linewidth 6
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set output "${OUT}.eps"
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set terminal pdf enhanced\
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font "Times,14" \
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solid dashlength 1.0 linewidth 2. rounded \
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size 4.0in, 3.0in
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set output "${OUT}.pdf"
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replot
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quit
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EOF
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@ -1,15 +1,21 @@
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set xrange [:7]
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set xrange [:5]
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set yrange [-0.25:0]
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set format y "%.2f"
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set format x "%.1f"
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set xlabel "Inter atomic distance (a.u.) "
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set ylabel "Energy (Hartree)"
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set key font ",15"
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set key spacing "1,8"
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set xlabel "Interatomic distance (a.u.) "
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set ylabel "Energy (a.u.)"
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set grid
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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"
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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"
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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"
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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"
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set terminal eps enhanced linewidth 6
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set output "DFT_avdzE_error.eps"
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set key bottom
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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"
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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"
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replot 'data_DFT_avdzE_relat' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact"
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set terminal pdfcairo font "Times,14" solid dashlength 1.0 linewidth 2. rounded size 4.0in, 3.0in
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set output "DFT_avdzE_relat.pdf"
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replot
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quit
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File diff suppressed because it is too large
Load Diff
@ -1,846 +0,0 @@
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||||
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||||
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|
||||
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
|
||||
@ -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
|
||||
|
||||
@ -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
|
||||
|
||||
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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
|
||||
|
||||
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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
|
||||
|
||||
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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
|
||||
|
||||
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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
|
||||
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user