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attemps to change the plots

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This commit is contained in:
Julien Toulouse 2020-01-27 12:55:41 +01:00
parent 5c236b2796
commit f0defbea7e
6 changed files with 1767 additions and 1156 deletions
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1728
new/F2_avdz/plots/DFT_avdzE_relat.eps
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1121
new/F2_avdz/plots/DFT_avdzE_relat_zoom.eps
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4
new/F2_avdz/plots/plot.sh
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@ -19,8 +19,8 @@ set ylabel "Atomization energy (hartree)"
set key font ",15"
set key spacing "1,8"
set terminal pdf
set output "${OUT}.pdf"
set terminal eps enhanced linewidth 6
set output "${OUT}.eps"
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}/$BASIS2"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+SU-PBE-OT/$BASIS2"
replot '${FILE2}' using 1:2 smooth cspline notitle lt 7 , "" using 1:2 w p lt 7 ps 1 title "Exact"

8
new/F2_avdz/plots/plot_relat.gp
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@ -1,8 +1,8 @@
set xrange [2.5:3.5]
set key left
set xlabel "Inter nucleus distance (a.u.) "
set ylabel "Energy (Hartree)"
set xlabel "Internuclear distance (bohr) "
set ylabel "Atomization energy (hartree)"
set key font ",15"
set key spacing "1,8"
@ -11,7 +11,7 @@ replot 'E_relat_dft' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt
replot 'E_relat_dft' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "FCI+PBE-OT/avdz"
replot 'E_relat_dft' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "FCI+SU-PBE-OT/avdz"
replot 'E_relat_exact' using 1:2 smooth cspline notitle lt 7 , "" using 1:2 w p lt 7 ps 1 title "Exact"
set terminal pdf enhanced linewidth 4
set output "DFT_avdzE_relat_zoom.pdf"
set terminal eps enhanced linewidth 4
set output "DFT_avdzE_relat_zoom.eps"
replot

17
new/F2_avdz/plots/pouet.gp
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@ -1,13 +1,14 @@
set xrange [:7]
set xrange [:5]
set key bottom
set xlabel "Internuclear distance (bohr) "
set ylabel "Atomization energy (hartree)"
set key font ",15"
set key spacing "1,8"
plot 'data_DFT_avdzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "FCI/avdz"
replot 'data_DFT_avdzE_error' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "FCI+PBEot{/Symbol z}/avdz"
replot 'data_DFT_avdzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "FCI+PBEot/avdz"
replot 'data_DFT_avdzE_error' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "FCI+PBE/avdz"
set terminal eps enhanced linewidth 6
set output "DFT_avdzE_error.eps"
replot
set terminal eps enhanced linewidth 6
set output "DFT_avdzE_relat.eps"
plot 'E_relat_dft' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "FCI/aug-cc-pVDZ"
replot 'E_relat_dft' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "FCI+SU-PBE-OT/aug-cc-pVDZ"
replot 'E_relat_exact' using 1:2 smooth cspline notitle lt 7 , "" using 1:2 w p lt 7 ps 1 title "Exact"

45
new/O2_avtz/plots/plot.sh
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@ -10,10 +10,15 @@ OUT=${METHOD}_${BASIS}E_${TYPE}
cat << EOF > pouet.gp
set xrange [1.8:4]
set key bottom
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "${WF}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 0.5 title "${WF}+PBEot0{/Symbol z}/$BASIS"
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 0.5 title "Exact"
set terminal eps enhanced linewidth 3
set xlabel "Internuclear distance (bohr) "
set ylabel "Atomization energy (hartree)"
set key font ",15"
set key spacing "1,8"
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+SU-PBE-OT/$BASIS"
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact"
set terminal eps enhanced linewidth 4
set output "${OUT}.eps"
replot
@ -26,12 +31,17 @@ OUT=${METHOD}_${BASIS}E_${TYPE}_zoom
cat << EOF > pouet.gp
set xrange [2.:2.6]
set key right
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "${WF}/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 0.5 title "${WF}+PBE-UEG~{/Symbol z}{.8-}/$BASIS"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 0.5 title "${WF}+PBEot~{/Symbol z}{.8-}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 0.5 title "${WF}+PBEot0{/Symbol z}/$BASIS"
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 0.5 title "Exact"
set terminal eps enhanced linewidth 3
set xlabel "Internuclear distance (bohr) "
set ylabel "Atomization energy (hartree)"
set key font ",15"
set key spacing "1,8"
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "${WF}+PBE-UEG/$BASIS"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "${WF}+PBE-OT/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+SU-PBE-OT/$BASIS"
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact"
set terminal eps enhanced linewidth 4
set output "${OUT}.eps"
replot
@ -47,11 +57,16 @@ OUT=${METHOD}_${BASIS}E_${TYPE}
#lt -1
cat << EOF > pouet.gp
set xrange [:7]
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "${WF}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 0.5 title "${WF}+PBEot{/Symbol z}/$BASIS"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 0.5 title "${WF}+PBEot/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 0.5 title "${WF}+PBE/$BASIS"
set terminal eps enhanced linewidth 3
set xlabel "Internuclear distance (bohr) "
set ylabel "Atomization energy (hartree)"
set key font ",15"
set key spacing "1,8"
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+PBEot{/Symbol z}/$BASIS"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "${WF}+PBEot/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "${WF}+PBE/$BASIS"
set terminal eps enhanced linewidth 4
set output "${OUT}.eps"
replot